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Journal articles on the topic 'Intramolecular π-dimer'

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Published: 4 May 2024

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1

Zhang, Mingzhen, Ryan Maloney, Hyunbum Jang, and Ruth Nussinov. "The mechanism of Raf activation through dimerization." Chemical Science 12, no. 47 (2021): 15609–19. http://dx.doi.org/10.1039/d1sc03444h.

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2

Rivera, Augusto, Jicli José Rojas, Jaime Ríos-Motta, and Michael Bolte. "Crystal structure of 1-[(2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazin-2-yl)methyl]naphthalen-2-ol: a possible candidate for new polynaphthoxazine materials." Acta Crystallographica Section E Crystallographic Communications 71, no. 9 (August 26, 2015): 1089–92. http://dx.doi.org/10.1107/s2056989015015583.

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In the title compound, C23H19NO2, an oxazine Mannich base derivative, the oxazine ring has a half-chair conformation. The 2-hydroxynaphthalen-1-yl substituent is placed in an axial position. There is an intramolecular O—H...N hydrogen bond, forming anS(6) graph-set motif. In the crystal, molecules are connected by a pair of C—H...π interactions into an inversion dimer, which is reinforced by another pair of weak C—H...π interactions. The dimers are linked by a π–π interaction [centroid-centroid distance = 3.6268 (17) Å], consolidating a column along theaaxis. Furthermore, the columns interact with each other by a weak C—H...π interaction, generating a three-dimensional network.

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3

Xu, Dong-Yan, Ying Liu, Ming-Li Liu, Jun-Fa Wei, and Jian-Min Dou. "[2-Oxido-1-naphthaldehyde (2-hydroxybenzoyl)hydrazonato]pyridinecopper(II)." Acta Crystallographica Section E Structure Reports Online 62, no. 4 (March 3, 2006): m671—m673. http://dx.doi.org/10.1107/s1600536806006696.

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The approximately planar complex molecule, [Cu(C18H12N2O3)(C5H5N)], contains one L 2− ligand (L 2− is the dianion of 2-hydroxy-1-naphthaldehyde 2-hydroxybenzoylhydrazone), one Cu atom and one pyridine molecule. The Cu centre shows square-planar N2O2Cu coordination. The tridentate dianion has an intramolecular N...H—O hydrogen bond. Each pair of adjacent molecules is linked together by π–π stacking and Cu...N interactions, which lead to the existence of a dimer. Owing to C—H...O hydrogen bonds, these dimers are further assembled into a two-dimensional framework.

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4

Kubono, Koji, Taisuke Matsumoto, and Masatsugu Taneda. "Crystal structure of 4-bromo-N-[(3,6-di-tert-butyl-9H-carbazol-1-yl)methylidene]aniline." Acta Crystallographica Section E Crystallographic Communications 75, no. 10 (September 10, 2019): 1429–31. http://dx.doi.org/10.1107/s2056989019012374.

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In the title compound, C27H29BrN2, the carbazole ring system is essentially planar, with an r.m.s. deviation of 0.0781 (16) Å. An intramolecular N—H...N hydrogen bond forms an S(6) ring motif. One of the tert-butyl substituents shows rotational disorder over two sites with occupancies of 0.592 (3) and 0.408 (3). In the crystal, two molecules are associated into an inversion dimer through a pair of C—H...π interactions. The dimers are further linked by another pair of C—H...π interactions, forming a ribbon along the c-axis direction. A C—H...π interaction involving the minor disordered component and the carbazole ring system links the ribbons, generating a network sheet parallel to (100).

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5

El-Brollosy, Nasser R., Mohamed I. Attia, Hazem A. Ghabbour, Suchada Chantrapromma, and Hoong-Kun Fun. "6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenylethoxy)methyl]pyrimidine-2,4(1H,3H)dione." Acta Crystallographica Section E Structure Reports Online 68, no. 4 (March 10, 2012): o1031—o1032. http://dx.doi.org/10.1107/s1600536812009841.

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In the title pyrimidine derivative, C24H28N2O3, the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethylbenzyl substituent, whereas it is nearly parallel to the benzene ring of the phenethoxymethyl unit, with a dihedral angle of 8.17 (8)°. An intramolecular C—H...O hydrogen bond generates anS(6) ring motif. In the crystal, molecules are linked by a pair of amide–uracil N—H...O hydrogen bonds into an inversionR22(8) dimer. These dimers are stacked along thebaxis through π–π interactions with a centroid–centroid distance of 3.9517 (8) Å. Weak C—H...π interactions are also present.

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6

Borbulevych, Oleg Ya. "[1-(Benzylsulfonyl)-3-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoxalin-2-yl](4-bromophenyl)methanone 2-methylpropanol hemisolvate." Acta Crystallographica Section E Structure Reports Online 63, no. 3 (February 21, 2007): o1372—o1374. http://dx.doi.org/10.1107/s1600536807007143.

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In the title compound, C28H22BrN3O5S·0.5C4H10O, the tetrahydropyrazine ring adopts a distorted half-chair conformation. The bromobenzaldehyde substituent has an axial orientation, while the 4-nitrophenyl group is in an equatorial position. The benzene rings of these substituents are not parallel, but are partially involved in intramolecular π–π stacking. In the crystal structure, the methanone molecules form a centrosymmetric dimer via intermolecular N—H...O hydrogen bonds.

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7

Ostrowska, Katarzyna, Davide Ceresoli, Katarzyna Stadnicka, Marlena Gryl, Marco Cazzaniga, Raffaella Soave, Bogdan Musielak, et al. "π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene." IUCrJ 5, no. 3 (April 18, 2018): 335–47. http://dx.doi.org/10.1107/s2052252518001987.

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The structural origin of absorption and fluorescence anisotropy of the single crystal of the π-conjugated heterocyclic system 5,6,10b-triazaacephenanthrylene, TAAP, is presented in this study. X-ray analysis shows that the crystal framework in the space group P\overline{1} is formed by centrosymmetric dimers of face-to-face mutually oriented TAAP molecules joined by π–π non-covalent interactions. The conformation of the TAAP molecule is stabilized by intramolecular C—H...N(sp 2), N(sp 2)H...π(CN), and C—H...O(sp 2) hydrogen bonds. The presence of weak π–π interactions is confirmed by quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analysis. The analysis of the optical spectra of TAAP in solution and in the solid state does not allow the specification of the aggregation type. DFT calculations for the dimer in the gas phase indicate that the lowest singlet excitation is forbidden by symmetry, suggesting H-type aggregation, even though the overall absorption spectrum is bathochromically shifted as for the J-type. The experimental determination of the permanent dipole moment of a TAAP molecule in 1,4-dioxane solution indicates the presence of the monomer form. The calculated absorption and emission spectra of the crystal in a simple approximation are consistent with the experimentally determined orientation of the absorption and emission transition dipole moments in TAAP single crystals. The electrostatic interaction between monomers with a permanent dipole moment (ca 4 D each) could result in the unusual spectroscopic JH-aggregate behaviour of the TAAP dimer.

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8

Alcantara Emiliano, Sannyele, Sheyla Welma Duarte Silva, Mariano Alves Pereira, Valeria R.dos Santos Malta, and Tatiane Luciano Balliano. "Crystal structure and conformational analysis of 2-hydroxy-3-(2-methylprop-1-en-1-yl)naphthalene-1,4-dione." Acta Crystallographica Section E Crystallographic Communications 72, no. 2 (January 16, 2016): 188–90. http://dx.doi.org/10.1107/s2056989015024755.

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In the structure of the title compound, C14H12O3, the substituent side chain, in which the H atoms of both methyl groups are disordered over six equivalent sites, lies outside of the plane of the naphthalenedione ring. The ring-to-chain C—C—C—C torsion angles are 50.7 (3), −176.6 (2) and 4.9 (4)°. An intramolecular methyl–hydroxy C—H...O hydrogen bond is present. In the crystal, molecules are primarily connected by intermolecular O—H...O hydrogen bonds, forming a centrosymmetric cyclic dimer motif [graph setR22(10)]. Also present is a weak intermolecular C—H...O hydrogen bond linking the dimers and a weak π–π ring interaction [ring centroid separation = 3.7862 (13) Å], giving layers parallel to (10-3).

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9

Okuda, Kensuke, Hiromi Watanabe, Takashi Hirota, Kazuma Gotoh, and Hiroyuki Ishida. "[(Z)-2-(3-Methyl-1,2,4-oxadiazol-5-yl)-2-(1-naphthyl)ethenylamino]formaldehyde oxime 1,4-dioxane hemisolvate." Acta Crystallographica Section E Structure Reports Online 63, no. 11 (October 5, 2007): o4261—o4262. http://dx.doi.org/10.1107/s1600536807048301.

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In the asymmetric unit of the title compound, C16H14N4O2·0.5C4H8O2, there are two crystallographically independent oxime molecules and one solvent molecule. Each oxime molecule has intramolecular N—H...O and N—H...N hydrogen bonds, which make the non-H atoms approximately coplanar except for the naphthyl groups. The two independent molecules are connected to each other by O—H...N hydrogen bonds, forming a dimer. Dimers are linked into a layer through C—H...O, C—H...N and C—H...π interactions. There is π-stacking of approximately parallel oxadiazole rings, with a centroid–centroid distance of 3.6234 (9) Å and a dihedral angle of 8.90 (6)°. Dioxane C and H atoms are disordered over two sites each, with occupancy factors of ca 0.78:0.22.

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10

Bambi-Nyanguile, Sylvie-Mireille, Peter Mangwala Kimpende, Bernard Pirotte, and Luc Van Meervelt. "N-tert-Butyl-N′-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea, a new TXA2receptor antagonist." Acta Crystallographica Section C Crystal Structure Communications 69, no. 8 (July 13, 2013): 901–3. http://dx.doi.org/10.1107/s010827011301771x.

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The title compound, C19H21N3O4S, crystallizes in the space groupP2/cwith two molecules in the asymmetric unit. The conformation of both molecules is very similar and is mainly determined by an intramolecular N—H...O hydrogen bond between a urea N atom and a sulfonyl O atom. The O and second N atom of the urea groups are involved in dimer formationviaN—H...O hydrogen bonds. The intramolecular hydrogen-bonding motif and conformation of the C—SO2—NH(C=O)—NH—C fragment are explored and compared using the Cambridge Structural Database and theoretical calculations. The crystal packing is characterized by π–π stacking between the 5-cyanobenzene rings.

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11

Kashiwagi, Yukiyasu, Koji Kubono, and Toshiyuki Tamai. "Crystal structure of 7,7′-[(pyridin-2-yl)methylene]bis(5-chloroquinolin-8-ol)." Acta Crystallographica Section E Crystallographic Communications 76, no. 8 (July 14, 2020): 1271–74. http://dx.doi.org/10.1107/s2056989020009317.

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In the title compound, C24H15Cl2N3O2, one quinoline ring system is essentially planar and the other is slightly bent. An intramolecular O—H...N hydrogen bond involving the hydroxy group and a pyridine N atom forms an S(5) ring motif. In the crystal, two molecules are associated into an inversion dimer with two R 2 2(7) ring motifs through intermolecular O—H...N and O—H...O hydrogen bonds. The dimers are further linked by an intermolecular C—H...O hydrogen bond and four C—H...π interactions, forming a two-dimensional network parallel to (001).

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12

Joseph, Chris, Vladimir N. Nesterov, and Bradley W. Smucker. "Crystal structure of bis(acetonitrile-κN)(4,4′-di-tert-butyl-2,2′-bipyridine-κ2 N,N′)platinum(II) bis(tetrafluoridoborate) packing as head-to-head dimers." Acta Crystallographica Section E Crystallographic Communications 74, no. 5 (April 24, 2018): 695–97. http://dx.doi.org/10.1107/s2056989018005923.

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The crystal structure of a platinum(II) supramolecular building block, [Pt(dbbpy)(NCCH3)2](BF4)2 (dbbpy = 4,4′-di-tert-butyl-2,2′-bipyridine, C18H24N2) is an example of a rare head-to-head dimer, even with the bulky tert-butyl groups of the bipyridine. This packing motif still enables significant π–π interactions between two pyridyl groups, and may result from the close proximity of the tetrafluoridoborate ions to the platinum(II) complexes, resulting in intramolecular H...F distances between 2.156 and 2.573 Å.

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13

Wood, Peter A., Ross S. Forgan, David Henderson, Simon Parsons, Elna Pidcock, Peter A. Tasker, and John E. Warren. "Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93 GPa." Acta Crystallographica Section B Structural Science 62, no. 6 (November 14, 2006): 1099–111. http://dx.doi.org/10.1107/s0108768106031752.

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The effect of pressure on the crystal structure of salicylaldoxime has been investigated. The ambient-pressure phase (salicylaldoxime-I) consists of pairs of molecules interacting through oximic OH...O hydrogen bonds; taken with phenolic OH...N intramolecular hydrogen bonds, these dimers form a pseudo-macrocycle bounded by an R_4^4 \left({10} \right) motif. The dimers interact principally via π...π stacking contacts. Salicylaldoxime derivatives are used industrially as selective solvent extractants for copper; the selectivity reflects the compatibility of the metal ion with the pseudo-macrocycle cavity size. On increasing the pressure to 5.28 GPa the size of the cavity was found to decrease by an amount comparable to the difference in hole sizes in the structures of the Cu2+ salicylaldoximato complex and its Ni2+ equivalent. On increasing the pressure to 5.93 GPa a new polymorph, salicylaldoxime-II, was obtained in a single-crystal to single-crystal phase transition. PIXEL calculations show that the phase transition is driven in part by relief of intermolecular repulsions in the dimer-forming OH...O-bonded ring motif, and the ten-centre hydrogen-bonding ring motif of the phase I structure is replaced in phase II by a six-centre ring formed by oximic OH...N hydrogen bonds. The transition also relieves repulsions in the π...π stacking contacts. The intramolecular OH...N hydrogen bond of phase I is replaced in phase II by a intermolecular phenolic OH...O hydrogen bond, but the total interaction energy of the pairs of molecules connected by this new contact is very slightly repulsive because the electrostatic hydrogen-bond energy is cancelled by the repulsion term. The intra- to intermolecular hydrogen-bond conversion simply promotes efficient packing rather than contributing to the overall lattice energy.

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14

Wodajo, Ayalew, Alexander G. Tskhovrebov, Tuan Anh Le, Alexey S. Kubasov, Maria M. Grishina, Oleg N. Krutius, and Victor N. Khrustalev. "Crystal structure of 1,1′-{(1E,1′E)-[4,4′-(9H-fluorene-9,9-diyl)bis(4,1-phenylene)]bis(azanylylidene)bis(methanylylidene)}bis(naphthalen-2-ol) dichlorobenzene monosolvate." Acta Crystallographica Section E Crystallographic Communications 76, no. 10 (September 4, 2020): 1579–81. http://dx.doi.org/10.1107/s2056989020012104.

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The bis(anil) molecule of the title compound, C47H32N2O2·C6H4Cl2, contains two anil fragments in the enol–enol form, exhibiting intramolecular O—H...N hydrogen bonds. The two hydroxynaphthalene ring systems are approximately parallel to each other with a dihedral angle of 4.67 (8)° between them, and each ring system makes a large dihedral angle [55.11 (11) and 48.50 (10)°] with the adjacent benzene ring. In the crystal, the bis(anil) molecules form an inversion dimer by a pair of weak C—H...O interactions. The dimers arrange in a one-dimensional column along the b axis via another C—H...O interaction and a π–π stacking interaction between the hydroxynaphthalene ring system with a centroid–centroid distance of 3.6562 (16) Å. The solvent 1,2-dichlorobenzene molecules are located between the dimers and bind neighbouring columns by weak C—H...Cl interactions. Theoretical prediction of potential biological activities was performed, which suggested that the title anil compound can exhibit histone deacetylase SIRT2, histone deacetylase class III and histone deacetylase SIRT1 activities, and will act as inhibitor to aspulvinone dimethylallyltransferase, dehydro-L-gulonate decarboxylase and glutathione thiolesterase.

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15

Asiri, Abdullah Mohamed, Mehmet Akkurt, Salman A. Khan, Muhammad Nadeem Arshad, Islam Ullah Khan, and Hafiz Muhammad Adeel Sharif. "2-Benzenesulfonamidobenzoic acid." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (May 14, 2009): o1246—o1247. http://dx.doi.org/10.1107/s1600536809016900.

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In the title compound, C13H11NO4S, the dihedral angle between the planes of the benzene ring and the carboxyl group is 13.7 (1)°. The molecular structure contains intramolecular N—H...O and C—H...O hydrogen-bonding interactions, while the crystal packing is stabilized by C—H...O and O—H...O hydrogen bonds and C—H...π interactions. The O—H...O hydrogen bonds form a cyclic dimer, with graph-set motifR22(8), about a centre of symmetry.

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16

Zhang, Mingzhen, Ryan Maloney, Hyunbum Jang, and Ruth Nussinov. "Abstract 148: New conformational details help in clarifying Raf activation by dimerization." Cancer Research 82, no. 12_Supplement (June 15, 2022): 148. http://dx.doi.org/10.1158/1538-7445.am2022-148.

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Abstract Raf is a family of serine/threonine kinases in the mitogen-activated protein kinase (MAPK) pathway for cell proliferation. The full activation of Raf requires the dimerization of the kinase domain. The dimer interface of Raf has been regarded as an important therapeutic target against cancer. The next generation paradox breakers target the Raf dimerization. Despite the clinical importance, it remains unclear that how the transverse side-to-side dimerization promotes the OFF-to-ON transition of Raf’s kinase domain, and how the activated ON-state kinase domain can be stabilized in the dimer for Raf signaling. In this work, we uncover an atomic-level mechanism of Raf activation through dimerization, addressing these questions. The mechanism shows that the replacement of the intramolecular π-π stacking by the intermolecular π-π stacking at the dimer interface promotes the Raf activation. It releases the structural constraint of the αC-helix, inducing a series of conformational changes for the OFF-to-ON transition, such as the disruption of the inhibitory hydrophobic interactions and the approach of phosphorylation sites in A-loop to HRD motif for cis-autophosphorylation. Once activated, the ON-state kinase domain can be stabilized by the N-terminal basic (NtB) motif in the dimer for Raf signaling. This work provides the high-resolution structural insights into the Raf activation, suggesting a new structural strategy for drug discovery against Raf dimerization. Funded by Frederick National Laboratory for Cancer Research, National Institutes of Health, under contract HHSN261201500003I. Citation Format: Mingzhen Zhang, Ryan Maloney, Hyunbum Jang, Ruth Nussinov. New conformational details help in clarifying Raf activation by dimerization [abstract]. In: Proceedings of the American Association for Cancer Research Annual Meeting 2022; 2022 Apr 8-13. Philadelphia (PA): AACR; Cancer Res 2022;82(12_Suppl):Abstract nr 148.

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17

Li, Quanwei, Li He, and Hongxiao Jin. "Aqua(2,6-dihydroxybenzoato-κO 1)bis(1,10-phenanthroline-κ2 N,N′)manganese(II) 2,6-dihydroxybenzoate hemihydrate." Acta Crystallographica Section E Structure Reports Online 68, no. 6 (May 26, 2012): m798. http://dx.doi.org/10.1107/s1600536812022155.

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In the complex cation of the title compound, [Mn(C7H5O4)(C12H8N2)2(H2O)](C7H5O4)·0.5H2O, the MnII atom has a six-coordinate octahedral environment defined by one carboxylate O atom belonging to a 2,6-dihydroxybenzoate (DHB) ligand, four N atoms from two chelating 1,10-phenanthroline molecules and one water molecule. The lattice water molecule lies on a twofold rotation axis. Intramolecular O—H...O hydrogen bonds are present in the DHB anions and complex cations. Intermolecular O—H...O hydrogen bonds link two cations, two anions and one water molecule into a dimer. π–π interactions between the pyridine and benzene rings and between the benzene rings are also observed [centroid–centroid distances = 3.7774 (16), 3.7912 (16) and 3.7310 (17) Å].

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18

Klaimanee, Ekkapong, Peerapong Sangwisut, Saowanit Saithong, and Nararak Leesakul. "Synthesis, crystal structure and Hirshfeld surface analysis of [bis(diphenylphosphanyl)methane-κP]chloridobis[2-(pyridin-2-yl)phenyl-κ2 N,C 1]iridium(III)." Acta Crystallographica Section E Crystallographic Communications 77, no. 3 (February 2, 2021): 217–21. http://dx.doi.org/10.1107/s2056989021000955.

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The title IrIII complex, [Ir(C11H8N)2Cl(C25H22P2)], was synthesized from the substitution reaction between the (ppy)2Ir(μ-Cl)2Ir(ppy)2 (ppy = deprotonated 2-phenylpyridine, C11H8N−) dimer and 1,1-bis(diphenylphosphanyl)methane (dppm, C25H22P2) under an argon gas atmosphere for 20 h. The IrIII atom is coordinated by two C,N-bidentate ppy anions, a unidentate dppm ligand and a chloride anion in a distorted octahedral IrC2N2PCl arrangement. The N donor atoms of the ppy ligands are mutually trans while the C atoms are cis. Intramolecular aromatic π–π stacking between the phenyl rings of ppy and dppm, and C—H...Cl interactions are observed. In the crystal, C—H...Cl and C—H...π contacts link the molecules into a three-dimensional network. A Hirshfeld surface analysis was carried out to further quantify the intermolecular interactions, and indicated that H...H contacts (63.9%) dominate the packing.

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19

Goswami, Shailesh K., Lyall R. Hanton, C. John McAdam, Stephen C. Moratti, and Jim Simpson. "Similarities and differences in the structures of 5-bromo-6-hydroxy-7,8-dimethylchroman-2-one and 6-hydroxy-7,8-dimethyl-5-nitrochroman-2-one." Acta Crystallographica Section C Crystal Structure Communications 69, no. 4 (March 6, 2013): 407–11. http://dx.doi.org/10.1107/s0108270113005325.

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The title compounds, C11H11BrO3, (I), and C11H11NO5, (II), respectively, are derivatives of 6-hydroxy-5,7,8-trimethylchroman-2-one substituted at the 5-position by a Br atom in (I) and by a nitro group in (II). The pyranone rings in both molecules adopt half-chair conformations, and intramolecular O—H...Br [in (I)] and O—H...Onitro[in (II)] hydrogen bonds affect the dispositions of the hydroxy groups. Classical intermolecular O—H...O hydrogen bonds are found in both molecules but play quite dissimilar roles in the crystal structures. In (I), O—H...O hydrogen bonds form zigzagC(9) chains of molecules along theaaxis. Because of the tetragonal symmetry, similar chains also form alongb. In (II), however, similar contacts involving an O atom of the nitro group form inversion dimers and generateR22(12) rings. These also result in a close intermolecular O...O contact of 2.686 (4) Å. For (I), four additional C—H...O hydrogen bonds combine with π–π stacking interactions between the benzene rings to build an extensive three-dimensional network with molecules stacked along thecaxis. The packing in (II) is much simpler and centres on the inversion dimers formed through O—H...O contacts. These dimers are stacked through additional C—H...O hydrogen bonds, and further weak C—H...O interactions generate a three-dimensional network of dimer stacks.

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20

Sun, Junshan. "Crystal structure of bis(μ-2,3,4,5-tetrafluorobenzoato-κ2O:O′)bis[(1,10-phenanthroline-κ2N:N′)(2,3,4,5-tetrafluorobenzoato-κO)copper(II)] dihydrate." Acta Crystallographica Section E Structure Reports Online 70, no. 11 (October 11, 2014): m365—m366. http://dx.doi.org/10.1107/s1600536814022065.

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In the title compound, [Cu2(C7HF4O2)4(C12H8N2)2]·2H2O, the CuIIion has a square-pyramidal coordination sphere. The basal plane consists of two N atoms [Cu—N = 2.008 (3) and 2.032 (3) Å] from the phenanthroline ligand, and of two carboxylate O atoms [Cu—O = 1.942 (3) and 1.948 (3) Å] from two 2,3,4,5-tetrafluorobenzoate anions. Another 2,3,4,5-tetrafluorobenzoate anion provides the apical carboxylate O atom [Cu—O = 2.262 (3) Å] and bridges two CuIIions into a binuclear centrosymmetric dimer. Intramolecular π–π interactions between one of the tetrafluorobenzene rings and the middle of the phenenanthroline rings [3.617 (3) Å] stabilize the molecular configuration. O—H...O hydrogen bonds between the lattice water molecules and the unbound carboxylate O atoms of the metal complexes leads to the formation of a chain structure parallel to [100].

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21

Thammakan, Supaphorn, Kitt Panyarat, and Apinpus Rujiwatra. "Organically pillared layer framework of [Eu(NH2–BDC)(ox)(H3O)]." Acta Crystallographica Section E Crystallographic Communications 75, no. 12 (November 8, 2019): 1833–38. http://dx.doi.org/10.1107/s2056989019014713.

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The non-porous three-dimensional structure of poly[(μ5-2-aminobenzene-1,4-dicarboxylato)(μ6-oxalato)(oxomium)europium(III)], [Eu(C8H5NO4)(C2O4)(H3O)] n or [EuIII(NH2–BDC)(ox)(H3O)] n (NH2–BDC2− = 2-aminoterephthalate and ox2− = oxalate) is constructed from two-dimensional layers of EuIII–carboxylate–oxalate, which are connected by NH2–BDC2− pillars. The basic structural unit of the layer is an edge-sharing dimer of TPRS-{EuIIIO9}, which is assembled through the ox2− moiety. The intralayer void is partially occupied by TPR-{EuIIIO6} motifs. Weak C—H...O and strong, classical intramolecular N—H...O and intermolecular O—H...O hydrogen-bonding interactions, as well as weak π–π stacking interactions, affix the organic pillars within the framework. The two-dimensional layer can be simplified to a uninodal 4-connected sql/Shubnikov tetragonal plane net with point symbol {44.62}.

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22

Cobo, Justo, Jorge Trilleras, Jairo Quiroga, Antonio Marchal, Manuel Nogueras, John N. Low, and Christopher Glidewell. "N 6-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered versus planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions." Acta Crystallographica Section B Structural Science 64, no. 5 (September 15, 2008): 596–609. http://dx.doi.org/10.1107/s0108768108019915.

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The structures of 12 new N 6-substituted 2-amino-4-chloro-5-formylpyrimidines, where the N 6 substituent is of the type NHR or NR 1 R 2, have been determined. The intramolecular dimensions provide strong evidence for the development of polarized, charge-separated molecular-electronic structures, with the positive charge delocalized over the two exocyclic amino N atoms and with negative charge on the formyl O atom. This polarization appears to be independent of the significant puckering, in seven of the compounds, of the pyrimidine rings from planarity towards boat, twist-boat or screw-boat conformations. In 11 of the compounds studied here, N—H...N hydrogen bonds link pairs of molecules into centrosymmetric R_2^2(8) dimer units, and their overall crystal structures are determined by the patterns of hydrogen bonds by which these units are further linked. Examples are reported in which no further hydrogen bonding occurs; in which the R_2^2(8) dimers are linked into chains of rings, or into sheets; and in which sheets are formed by the π-stacking of hydrogen-bonded chains of rings. In the sole structure lacking the R_2^2(8) dimer motif, N—H...O and N—H...N hydrogen bonds cooperate to generate a three-dimensional framework structure.

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23

Kawasaki, Takeshi, and Takafumi Kitazawa. "Crystal structure of μ-peroxido-κ4O1,O2:O1′,O2′-bis[(nitrato-κO)(2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)dioxidouranium(VI)]." Acta Crystallographica Section E Crystallographic Communications 71, no. 5 (April 25, 2015): m122—m123. http://dx.doi.org/10.1107/s2056989015007987.

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In the title dimeric complex, [{UO2(NO3)(C15H11N3)}2O2], a peroxide ion bridges the two uranyl(VI) [O=U=O]2+ions. The O—O bond length of the peroxide is 1.485 (6) Å and the mid-point of this bond is located at the inversion centre of the dimer. The U atom exhibits a distorted hexagonal–bipyramidal coordination geometry with two uranyl(VI) O atoms occupying the axial positions and one O atom of the monodentate nitrate ion, both O atoms of the peroxide ion and the three N atoms of the chelating tridentate 2,2′:6′,2′′-terpyridine (terpy) ligand in the equatorial positions. Two of the N atoms of the terpy ligand lie above and below the mean plane containing the equatorial ligand atoms and the U atom [deviations from the mean plane: maximum 0.500 (2), minimum −0.472 (2) and r.m.s. = 0.2910 Å]. The dihedral angle between the terpy ligand and the mean plane is 35.61 (7)°. The bond lengths around the U atom decrease in the order U—N > U—Onitrate> U—Operoxo> U=O. The dimeric complexes pack in a three-dimensional network held together by weak π–π interactions [centroid–centroid distance = 3.659 (3) Å] between pyridyl rings of the terpy ligands in neighbouring dimers, together with intermolecular C—H...O and C—H...π interactions. Weak intramolecular C—H...O interactions are also observed.

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24

Cotelle, Yoann, Marie Hardouin-Lerouge, Stéphanie Legoupy, Olivier Alévêque, Eric Levillain, and Piétrick Hudhomme. "Glycoluril–tetrathiafulvalene molecular clips: on the influence of electronic and spatial properties for binding neutral accepting guests." Beilstein Journal of Organic Chemistry 11 (June 17, 2015): 1023–36. http://dx.doi.org/10.3762/bjoc.11.115.

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Glycoluril-based molecular clips incorporating tetrathiafulvalene (TTF) sidewalls have been synthesized through different strategies with the aim of investigating the effect of electrochemical and spatial properties for binding neutral accepting guests. We have in particular focused our study on the spacer extension in order to tune the intramolecular TTF···TTF distance within the clip and, consequently, the redox behavior of the receptor. Carried out at different concentrations in solution, electrochemical and spectroelectrochemical experiments provide evidence of mixed-valence and/or π-dimer intermolecular interactions between TTF units from two closed clips. The stepwise oxidation of each molecular clip involves an electrochemical mechanism with three one-electron processes and two charge-coupled chemical reactions, a scheme which is supported by electrochemical simulations. The fine-tunable π-donating ability of the TTF units and the cavity size allow to control binding interaction towards a strong electron acceptor such as tetrafluorotetracyanoquinodimethane (F4-TCNQ) or a weaker electron acceptor such as 1,3-dinitrobenzene (m-DNB).

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25

Tan, Sang Loon, and Edward R. T. Tiekink. "2,2′-(Disulfanediyl)dibenzoic acid N,N-dimethylformamide monosolvate: crystal structure, Hirshfeld surface analysis and computational study." Acta Crystallographica Section E Crystallographic Communications 76, no. 7 (June 26, 2020): 1150–57. http://dx.doi.org/10.1107/s2056989020008257.

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The title 1:1 solvate, C14H10O4S2·C3H7NO, features a twisted molecule of 2,2′-dithiodibenzoic acid (DTBA), with the central C—S—S—C torsion angle being −88.57 (6)°, and a molecule of dimethylformamide (DMF). The carboxylic acid groups are, respectively, close to co-planar and twisted with respect to the benzene rings to which they are connected as seen in the CO2/C6 torsion angles of 1.03 (19) and 7.4 (2)°. Intramolecular, hypervalent S←O interactions are noted [S...O = 2.6140 (9) and 2.6827 (9) Å]. In the crystal, four-molecule aggregates are formed via DTBA-O—H...O(DMF) and DTBA-O—H...O(DTBA) hydrogen bonding, the latter via an eight-membered {...OHCO}2 homosynthon. These are linked into supramolecular layers parallel to (011) via benzene-C—H...O(DTBA) and DTBA-C=O...π(benzene) interactions, with the connections between these, giving rise to a three-dimensional architecture, being of the type benzene-C—H...π(benzene). An analysis of the calculated Hirshfeld surfaces indicates, in addition to the aforementioned intermolecular contacts, the presence of stabilizing interactions between a benzene ring and a quasi-π-system defined by O—H...O hydrogen bonds between a DTBA dimer, i.e. the eight-membered {...OCOH}2 ring system, and between a benzene ring and a quasi-π(OCOH...OCH) system arising from the DTBA-O—H...O(DMF) hydrogen bond. The inter-centroid separations are 3.65 and 3.49 Å, respectively.

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26

Fujitsuka, Mamoru, Shingo Samori, Michihiro Hara, Sachiko Tojo, Satoko Yamashiro, Teruo Shinmyozu, and Tetsuro Majima. "Formation of Highly Stabilized Intramolecular Dimer Radical Cation and π-Complex of [3n]Cyclophanes (n= 3, 5, 6) during Pulse Radiolysis." Journal of Physical Chemistry A 109, no. 16 (April 2005): 3531–34. http://dx.doi.org/10.1021/jp050397z.

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27

Mikherdov, Alexander, Alexander Novikov, Mikhail Kinzhalov, and Andrey Zolotarev. "Intra-/Intermolecular Bifurcated Chalcogen Bonding in Crystal Structure of Thiazole/Thiadiazole Derived Binuclear (Diaminocarbene)PdII Complexes." Crystals 8, no. 3 (February 27, 2018): 112. http://dx.doi.org/10.3390/cryst8030112.

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The coupling of cis-[PdCl2(CNXyl)2] (Xyl = 2,6-Me2C6H3) with 4-phenylthiazol-2-amine in molar ratio 2:3 at RT in CH2Cl2 leads to binuclear (diaminocarbene)PdII complex 3c. The complex was characterized by HRESI+-MS, 1H NMR spectroscopy, and its structure was elucidated by single-crystal XRD. Inspection of the XRD data for 3c and for three relevant earlier obtained thiazole/thiadiazole derived binuclear diaminocarbene complexes (3a EYOVIZ; 3b: EYOWAS; 3d: EYOVOF) suggests that the structures of all these species exhibit intra-/intermolecular bifurcated chalcogen bonding (BCB). The obtained data indicate the presence of intramolecular S•••Cl chalcogen bonds in all of the structures, whereas varying of substituent in the 4th and 5th positions of the thiazaheterocyclic fragment leads to changes of the intermolecular chalcogen bonding type, viz. S•••π in 3a,b, S•••S in 3c, and S•••O in 3d. At the same time, the change of heterocyclic system (from 1,3-thiazole to 1,3,4-thiadiazole) does not affect the pattern of non-covalent interactions. Presence of such intermolecular chalcogen bonding leads to the formation of one-dimensional (1D) polymeric chains (for 3a,b), dimeric associates (for 3c), or the fixation of an acetone molecule in the hollow between two diaminocarbene complexes (for 3d) in the solid state. The Hirshfeld surface analysis for the studied X-ray structures estimated the contributions of intermolecular chalcogen bonds in crystal packing of 3a–d: S•••π (3a: 2.4%; 3b: 2.4%), S•••S (3c: less 1%), S•••O (3d: less 1%). The additionally performed DFT calculations, followed by the topological analysis of the electron density distribution within the framework of Bader’s theory (AIM method), confirm the presence of intra-/intermolecular BCB S•••Cl/S•••S in dimer of 3c taken as a model system (solid state geometry). The AIM analysis demonstrates the presence of appropriate bond critical points for these interactions and defines their strength from 0.9 to 2.8 kcal/mol indicating their attractive nature.

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28

Kattimani, Pramod P., Ravindra R. Kamble, Mahadev N. Kumbar, H. K. Arunkashi, and H. C. Devarajegowda. "1-(4-Chlorophenyl)-1H-1,2,4-triazol-5(4H)-one." Acta Crystallographica Section E Structure Reports Online 70, no. 4 (March 29, 2014): o499. http://dx.doi.org/10.1107/s1600536814006412.

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In the title compound, C8H6ClN3O, the dihedral angle between the 1,2,4-triazole and benzene rings is 4.60 (9)° and an intramolecular C—H...O interaction closes anS(6) ring. In the crystal, inversion dimers linked by pairs of N—H...O hydrogen bonds generateR22(8) loops and C—H...O interactions link the dimers into [100] chains. Weak π–π stacking interactions [centroid–centroid distance = 3.644 (1) Å] are also observed.

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29

Shahid, Muhammad, Muhammad Aziz Choudhary, Arshad Farooq Butt, Muhammad Nawaz Tahir, and Muhammad Salim. "Crystal structure of 4-benzamido-2-hydroxybenzoic acid." Acta Crystallographica Section E Crystallographic Communications 71, no. 6 (May 20, 2015): o409. http://dx.doi.org/10.1107/s2056989015009032.

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In the title compound, C14H11NO4, the dihedral angle between the mean planes of the aromatic rings is 3.96 (12)° and an intramolecular O—H...O hydrogen bond closes anS(6) ring. A short intramolecular C—H...O contact is also seen. In the crystal, carboxylic acid inversion dimers linked by pairs of O—H...O hydrogen bonds generateR22(8) loops. Conversely, the N—H group does not form a hydrogen bond. Aromatic π–π interactions exist at a centroid–centroid distance of 3.8423 (15) Å between the benzene rings. An extremely weak C—H...π interaction also is present.

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30

Ravi Kiran, Bhaskarachar, Bandrehalli Siddagangaiah Palakshamurthy, Giriyapura R. Vijayakumar, and Hebbur Shivamurthy Bharath. "3,4-Difluoro-2-hydroxybenzoic acid." Acta Crystallographica Section E Structure Reports Online 70, no. 5 (April 5, 2014): o519. http://dx.doi.org/10.1107/s1600536814007211.

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In the title compound, C7H4F2O3, an intramolecular O—H...O hydrogen bond is observed. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds generateR22(8) ring motifs. These dimers are linked by C—H...O and C—H...F hydrogen bonds, forming sheets lying parallel to (30-1). The sheets are linked by aromatic π–π stacking interactions [inter-centroid distance = 3.7817 (9) Å], forming a three-dimensional structure.

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31

Koçak, Figen, Hasan Tanak, Erbil Ağar, Onur Erman Doğan, and Namık Özdemir. "Crystal structure of 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol." Acta Crystallographica Section E Crystallographic Communications 71, no. 6 (May 23, 2015): o418. http://dx.doi.org/10.1107/s2056989015009202.

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The title compound, C11H8N2O3S, is roughly planar; the dihedral angle between the planes of the thiophene and benzene rings is 8.38 (10)°. An intramolecular O—H...N hydrogen bond generates anS(5) ring motif. In the crystal, molecules are linked into centrosymmetric dimers by pairs of O—H...O hydrogen bonds with anR22(22) graph-set motif. Aromatic π–π stacking interactions [centroid–centroid separations = 3.653 (3) and 3.852 (3) Å] link the dimers into a three-dimensional network.

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32

Devaru, Venkatesh B., M. Vinduvahini, M. Madaiah, H. D. Revanasiddappa, and H. C. Devarajegowda. "1-(6-Chloro-1-methyl-1H-imidazo[4,5-c]pyridin-4-yl)-3-(2-chlorophenyl)urea." Acta Crystallographica Section E Structure Reports Online 70, no. 2 (January 18, 2014): o155—o156. http://dx.doi.org/10.1107/s1600536814000695.

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In the title compound, C14H11Cl2N5O, the plane of the 1H-imidazo[4,5-c]pyridine ring system [r.m.s. deviation = 0.087 (19) Å] makes a dihedral angle of 4.87 (10)° with the terminal phenyl ring. An intramolecular N—H...N hydrogen bond stabilizes the molecular conformation. In the crystal, N—H...O hydrogen bonds link the molecules into inversion dimers. These dimers are connected by π–π interactions between imidazole rings [shortest centroid–centroid distance = 3.4443 (14) Å].

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33

Bi, Sai, Hao Luo, Wu-Lan Zeng, and Jun Wan. "2-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl benzoate." Acta Crystallographica Section E Structure Reports Online 63, no. 11 (October 31, 2007): o4499. http://dx.doi.org/10.1107/s1600536807053251.

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In the molecule of the title compound, C22H16FN3O3, intramolecular C—H...F hydrogen bonding results in the formation of a six-membered ring. In the crystal structure, intermolecular C—H...O hydrogen bonds link the molecules into centrosymmetric dimers. The packing is further stabilized by π–π interactions [centroid–centroid distance = 3.601 (2) Å].

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34

Vishnupriya, R., J. Suresh, Shanmugavel Bharkavi, Subbu Perumal, and P. L. Nilantha Lakshman. "Crystal structure of 2-(2-bromophenyl)-4-(1H-indol-3-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile." Acta Crystallographica Section E Structure Reports Online 70, no. 9 (August 1, 2014): o968—o969. http://dx.doi.org/10.1107/s1600536814017188.

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In the title compound, C24H14BrN3S, the dihedral angles between the planes of the pyridine ring and the pendant thiophene ring, the indole ring system (r.m.s. deviation = 0.022 Å) and the bromobenzene ring are 9.37 (17), 21.90 (12) and 69.01 (15)°, respectively. The approximate coplanarity of the central ring and the indole ring system is supported by two intramolecular C—H...N interactions. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generateR22(16) loops and the dimers are linked by C—H...π and aromatic π–π stacking [shortest centroid–centroid separation = 3.729 (3) Å] into a three-dimensional network.

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35

Paswan, Santosh, Manoj K. Bharty, Sanyucta Kumari, Sushil K. Gupta, and Nand K. Singh. "Crystal structure of 5-(furan-2-yl)-N-phenyl-1,3,4-oxadiazol-2-amine." Acta Crystallographica Section E Crystallographic Communications 71, no. 11 (October 24, 2015): o880—o881. http://dx.doi.org/10.1107/s2056989015019453.

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The title compound, C12H9N3O2, was obtained as a cyclized oxadiazole derivative from substituted thiosemicarbazide in the presence of manganese(II) acetate. The furan ring is disordered over two orientations, with occupancies of 0.76 (2) and 0.24 (2). The dihedral angles between the central oxadiazole ring and the pendant phenyl ring and furan ring (major disorder component) are 3.34 (18) and 5.7 (6)°, respectively. A short intramolecular C—H...O contact generates anS(6) ring. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generateR22[8] loops. The dimers are linked by C—H...π and π–π interactions [range of centroid–centroid distances = 3.291 (2)–3.460 (8) Å], generating a three-dimensional network.

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36

Kubono, Koji, Kimiko Kado, Yukiyasu Kashiwagi, Keita Tani, and Kunihiko Yokoi. "Crystal structure of 7-{[bis(pyridin-2-ylmethyl)amino]methyl}-5-chloroquinolin-8-ol." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (November 28, 2015): 1545–47. http://dx.doi.org/10.1107/s2056989015022410.

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In the title compound, C22H19ClN4O, the quinolinol moiety is almost planar [r.m.s. deviation = 0.012 Å]. There is an intramolecular O—H...N hydrogen bond involving the hydroxy group and a pyridine N atom forming anS(9) ring motif. The dihedral angles between the planes of the quinolinol moiety and the pyridine rings are 44.15 (9) and 36.85 (9)°. In the crystal, molecules are linkedviaC—H...O hydrogen bonds forming inversion dimers with anR44(10) ring motif. The dimers are linked by C—H...N hydrogen bonds, forming ribbons along [01-1]. The ribbons are linked by C—H...π and π–π interactions [inter-centroid distance = 3.7109 (11) Å], forming layers parallel to (01-1).

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37

Liang, Ying, Li-Qiao Shi, and Zi-Wen Yang. "Crystal structure ofN-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}-2,6-difluorobenzamide." Acta Crystallographica Section E Crystallographic Communications 72, no. 1 (January 1, 2016): 60–62. http://dx.doi.org/10.1107/s2056989015023701.

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In the title compound, C19H13ClF2N2O2, the conformation of the N—H bond in the amide segment isantito the C=O bond. The molecule is not planar, with dihedral angles between the central benzene ring and the outer benzene and pyridyl rings of 73.35 (7) and 81.26 (6)°, respectively. A weak intramolecular C—H...O hydrogen bond occurs. In the crystal, N—H...N, C—H...O and C—H...F hydrogen bonds lead to the formation of dimers. The N—H...N inversion dimers are linked by π–π contacts between adjacent pyridine rings [centroid–centroid = 3.8541 (12) Å] and C—H...π interactions. These contacts combine to stack the molecules along theaaxis.

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38

Koh, Dongsoo. "Crystal structure of 3-methoxy-2-[5-(naphthalen-1-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol." Acta Crystallographica Section E Crystallographic Communications 71, no. 11 (October 7, 2015): o828—o829. http://dx.doi.org/10.1107/s2056989015018472.

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In the title compound, C20H18N2O2, the central pyrazoline ring has an envelope conformation with the atom substituted by the naphthalene ring as the flap. It bridges a benzene ring and a naphthalene ring system which are almost normal to one another, making a dihedral angle of 82.03 (6) °. There is an intramolecular O—H...N hydrogen bond forming anS(6) ring motif. In the crystal, molecules are linked by pairs of N—H...π interactions, forming inversion dimers. There are also C—H...π interactions present and the dimers are linkedviaC—H...O hydrogen bonds, forming ribbons propagating along thea-axis direction.

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39

Durka, Krzysztof, Sergiusz Luliński, and Janusz Serwatowski. "2-Methoxy-3-(trimethylsilyl)phenylboronic acid." Acta Crystallographica Section E Structure Reports Online 69, no. 12 (November 23, 2013): o1818. http://dx.doi.org/10.1107/s1600536813031656.

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The molecular structure of the title compound, C10H17BO3Si, features an intramolecular O—H...O hydrogen bond; the boronic group group has anexo–endoconformation. In the crystal, the molecules interact with each other by O—H...O hydrogen bonds, producing centrosymmetric dimers that are linked by weak π–π stacking interactions featuring specific short B...C contacts [e.g. 3.372 (2) Å], forming an infinite columnar structure aligned along thea-axis direction.

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40

Bhandary, Subhrajyoti, Yarabhally R. Girish, Katharigatta N. Venugopala, and Deepak Chopra. "Crystal structure analysis of [5-(4-methoxyphenyl)-2-methyl-2H-1,2,3-triazol-4-yl](thiophen-2-yl)methanone." Acta Crystallographica Section E Crystallographic Communications 74, no. 8 (July 31, 2018): 1178–81. http://dx.doi.org/10.1107/s2056989018010654.

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The title compound, C15H13N3O2S, crystallizes in the monoclinic space group P21/n and its molecular conformation is stabilized via intramolecular C—H...O and C—H...N contacts. The supramolecular structure is mainly governed by C—H...N hydrogen-bonded centrosymmetric dimers, C—H...O and C—H...S hydrogen bonds and S...π and π–π stacking interactions which, together, lead to the formation of a layered crystal packing. The intermolecular interactions were further evaluated through the molecular electrostatic potential map and Hirshfeld fingerprint analysis.

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41

Li, Hao-Yuan, Yong-Zhong Wu, Bo-Nian Liu, Shi-Gui Tang, and Cheng Guo. "Methyl 4-anilino-3-nitrobenzoate." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (May 23, 2009): o1381. http://dx.doi.org/10.1107/s1600536809018923.

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In the molecule of the title compound, C14H12N2O4, the aromatic rings are oriented at a dihedral angle of 51.50 (4)°. An intramolecular N—H...O interaction results in the formation of a six-membered ring having an envelope conformation. In the crystal structure, intermolecular N—H...O interactions link the molecules into centrosymmetric dimers. π–π contacts between the benzene rings [centroid–centroid distance = 3.708 (1) Å] may further stabilize the structure.

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42

Anderson, Brian J., Michael B. Freedman, Sean P. Millikan, Victoria A. Smolenski, and Jerry P. Jasinski. "Crystal structure of 2-[2-(hydroxyimino)-1-phenylpropylidene]-N-phenylhydrazinecarbothioamide." Acta Crystallographica Section E Crystallographic Communications 71, no. 10 (September 26, 2015): o796—o797. http://dx.doi.org/10.1107/s2056989015017739.

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In the title compound, C16H16N4OS, an intramolecular C—H...S hydrogen bond is observed. With the exception of the phenyl ring of the phenylpropylidene unit, the remainder of the molecule has an almost planar skeleton with an r.m.s. deviation of 0.121 (5) Å from the plane through the remaining 16 atoms. In the crystal O—H...N hydrogen bonds are observed between the terminal hydroxyimino groups, forming inverson dimers withR22(6) graph-set motifs. Additional C—H...N contacts stack the dimers along [100]. While no π—π interactions are present, weak C—H...O and O—H...Cginteractions are also observed and help stabilize the crystal packing.

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43

Viswanathan, Vijayan, Mani Karthik Ananth, S. Narasimhan, and Devadasan Velmurugan. "Crystal structures of (E)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl acetate and (E)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl benzoate." Acta Crystallographica Section E Crystallographic Communications 73, no. 1 (January 1, 2017): 20–23. http://dx.doi.org/10.1107/s2056989016018983.

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In the title compounds, C11H13N3O2S, (I), and C16H15N3O2S, (II), the thiosemicarbazone group adopts an extended conformation. The acetate ester (I) crystallizes with two independent molecules in the asymmetric unit. In the benzoate ester (II), the planes of the two aryl rings are inclined to one another by 46.70 (7)°. In both compounds, there is a short intramolecular N—H...N contact present, forming anS(5) ring motif. In the crystals of both compounds, molecules are linkedviapairs of N—H...S hydrogen bonds, forming dimers withR22(8) ring motifs. The dimers are linked by N—H...S and N—H...O hydrogen bonds, forming slabs parallel to (01-1). In (I), there are N—H...π and C—H...π interactions present within the slabs, while in (II), there are only N—H...π interactions present.

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44

Sowmya, A., G. N. Anil Kumar, Sujeet Kumar, and Subhas S. Karki. "The crystal structure of 6-(4-chlorophenyl)-2-(4-methylbenzyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde." Acta Crystallographica Section E Crystallographic Communications 72, no. 10 (September 23, 2016): 1460–62. http://dx.doi.org/10.1107/s2056989016014754.

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In the title imidazo[2,1-b][1,3,4]thiadiazole derivative, C19H14ClN3OS, the 4-methylbenzyl and chlorophenyl rings are inclined to the planar imidazo[2,1-b][1,3,4]thiadiazole moiety (r.m.s. deviation = 0.012 Å) by 64.5 (1) and 3.7 (1)°, respectively. The molecular structure is primarily stabilized by a strong intramolecular C—H...O hydrogen bond, leading to the formation of a pseudo-seven-memberedS(7) ring motif, and a short intramolecular C—H...N contact forming anS(5) ring motif. In the crystal, molecules are linked by pairs of C—H...S hydrogen bonds, forming inversion dimers. The dimers are linked by C—H...O and C—H...π interactions, forming chains propagating along [110].

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45

El Ajlaoui, Rahhal, El Mostapha Rakib, Souad Mojahidi, Mohamed Saadi, and Lahcen El Ammari. "Crystal structure of (Z)-3-allyl-5-(4-chlorobenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (December 1, 2015): o1012. http://dx.doi.org/10.1107/s2056989015022689.

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In the title compound, C13H10ClNOS2, the dihedral angle between the rhodanine (r.m.s. deviation = 0.008 Å) and 4-chlorobenzylidene rings is 1.79 (11)°. The allyl group attached to the N atom, which lies almost perpendicular to the rhodanine ring, is disordered over two orientations in a 0.519 (13):0.481 (13) ratio. A short intramolecular C—H...S interaction closes anS(6) ring. In the crystal, molecules are linked by π–π stacking interactions [centroid–centroid separation = 3.600 (15) Å], generating inversion dimers.

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46

Venugopala, K. N., Susanta K. Nayak, and Bharti Odhav. "Methyl 2,6-diphenyl-1-p-tolyl-4-(p-tolylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate." Acta Crystallographica Section E Structure Reports Online 68, no. 8 (July 7, 2012): o2392—o2393. http://dx.doi.org/10.1107/s1600536812030309.

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In the title compound, C33H32N2O2, the tetrahydropyridine ring adopts a boat conformation with the carbonyl group in ans-cisconformation with respect to the C=C bond of the six-membered tetrahydropyridine ring. The molecular conformation is stabilized by intramolecular N—H...O, C—H...O and C—H...π interactions. Formation of centrosymmetric head-to-head dimers is observed through pairwise intermolecular N—H...O hydrogen bonds. Additional weak C—H...O and C—H...π interactions stabilize the three-dimensional molecular assembly.

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47

Fun, Hoong-Kun, Tze Shyang Chia, and Hatem A. Abdel-Aziz. "2-Anilino-4-(1,3-benzothiazol-2-yl)-5-(4-chlorobenzoyl)thiophene-3-carbonitrile." Acta Crystallographica Section E Structure Reports Online 68, no. 8 (July 25, 2012): o2529. http://dx.doi.org/10.1107/s1600536812032588.

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In the title compound, C25H14ClN3OS2, the central thiophene ring [maximum deviation = 0.011 (1) Å] makes dihedral angles of 55.72 (5), 13.36 (5) and 46.77 (4)° with the adjacent chloro-substituted benzene ring, the benzene ring and the 1,3-benzothiazole ring system [maximum deviation = 0.012 (1) Å], respectively. An intramolecular C—H...S(thienyl) hydrogen bond generates anS(6) ring motif in the molecule. In the crystal, molecules are linked by pairs of N—H...N hydrogen bonds into inversion dimers and the dimers are further connected by C—H...O hydrogen bonds into tapes running along [100]. Aromatic π–π stacking interactions are also observed [centroid-to-centroid distances = 3.6116 (6) and 3.7081 (6) Å].

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48

Mossine, Valeri V., Steven P. Kelley, and Thomas P. Mawhinney. "Intramolecular 1,5-S...N σ-hole interaction in (E)-N′-(pyridin-4-ylmethylidene)thiophene-2-carbohydrazide." Acta Crystallographica Section E Crystallographic Communications 76, no. 4 (March 17, 2020): 557–61. http://dx.doi.org/10.1107/s2056989020003011.

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The title compound, C11H9N3OS, (I), crystallizes in the monoclinic space group P21/n. The molecular conformation is nearly planar and features an intramolecular chalcogen bond between the thiophene S and the imine N atoms. Within the crystal, the strongest interactions between molecules are the N—H...O hydrogen bonds, which organize them into inversion dimers. The dimers are linked through short C—H...N contacts and are stacked into layers propagating in the (001) plane. The crystal structure features π–π stacking between the pyridine aromatic ring and the azomethine double bond. The calculated energies of pairwise intermolecular interactions within the stacks are considerably larger than those found for the interactions between the layers.

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49

Naghiyev, Farid N., Gunay Z. Mammadova, Ibrahim G. Mamedov, Afet T. Huseynova, Sevim Türktekin Çelikesir, Mehmet Akkurt, and Anzurat A. Akobirshoeva. "Crystal structure and Hirshfeld surface analysis of phenyl(5,7,8a-triphenyl-1,2,3,7,8,8a-hexahydroimidazo[1,2-a]pyridin-6-yl)methanone with an unknown solvent." Acta Crystallographica Section E Crystallographic Communications 76, no. 8 (July 24, 2020): 1365–68. http://dx.doi.org/10.1107/s2056989020009871.

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In the title compound, C32H28N2O, the imidazolidine and pyridine rings of the central hexahydroimidazo[1,2-a]pyridine ring system adopt envelope and screw-boat conformations, respectively. The molecule exhibits two weak intramolecular π–π interactions between phenyl rings. In the crystal, molecules are linked via pairs of C—H... O hydrogen bonds, forming inversion dimers. The dimers are further linked by pairs of C—H...π interactions, forming infinite chains along the c-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (73.4%), C...H/H...C (18.8%) and O...H/H...O (5.7%) contacts. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported molecular weight and density.

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50

Ameram, Nadiah, and Farook Adam. "Crystal structure of 2-methyl-N-{[2-(pyridin-2-yl)ethyl]carbamothioyl}benzamide." Acta Crystallographica Section E Crystallographic Communications 71, no. 9 (August 6, 2015): o636. http://dx.doi.org/10.1107/s2056989015013559.

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In the title compound, C16H17N3OS, a benzoyl thiourea derivative, the planes of the pyridine and benzene rings are inclined to one another by 66.54 (9)°. There is an intramolecular N—H...O hydrogen bond present forming anS(6) ring motif. In the crystal, molecules are linkedviapairs of N—H...N hydrogen bonds, forming inversion dimers, which are reinforced by pairs of C—H...S hydrogen bonds. The dimers are linkedviaC—H...π interactions, forming ribbons along [010].

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