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Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane.

ABSTRACT: The title compound, C₁₄H₁₆, exhibits exceptionally weak inter-molecular C-H⋯π hydrogen bonding of the ethynyl groups, with the corresponding H⋯π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)⋯π type [H⋯π = 3.12 (2)-3.14 (2) Å] to sustain supra-molecular layers. Hirshfeld surface analysis of the title compound suggests a relatively limited significance of the C⋯H/H⋯C contacts to the crystal packing (24.6%) and a major contribution from H⋯H contacts accounting 74.9% to the entire surface.

SUBMITTER: Domasevitch KV

PROVIDER: S-EPMC7273986 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of pulcherrin J.

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Project description:In the title mol-ecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetra-hydro-1H-purin-9-ium aqua-tri-chlorido-zincate(II), (C7H9N4O2)[ZnCl3(H2O)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037 (3) Å. In the complex anion, the ZnII cation is coordinated by three chloride ions and one oxygen atom from the water ligand in a distorted tetra-hedral geometry. In the crystal, inversion dimers between pairs of cations linked by pairwise N-H⋯O hydrogen bonds generate R 2 2(10) rings. The anions are linked into dimers by pairs of O-H⋯Cl hydrogen bonds and the respective dimers are linked by O-H⋯O and N-H⋯Cl hydrogen bonds. Together, these generate a three-dimensional supra-molecular network. Hirshfeld surfaces were generated to gain further insight into the packing.

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Crystal structure and Hirshfeld surface analysis of 4-bromo-anilinium nitrate.

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| S-EPMC7273990 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate.

Project description:The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 - (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O-H⋯O hydrogen bonds into chains running parallel to [100]. In turn, the anionic chains are linked through the 1,2,4-triazolium cations by charge-assisted +N-H⋯O- hydrogen bonds into sheets aligned parallel to (01). The sheets are further stacked through π-π inter-actions between the 1,2,4-triazolium rings [centroid-to-centroid distance = 3.642 (3) Å, normal distance = 3.225 (3) Å, slippage 1.691 Å], resulting in the formation of a three-dimensional supra-molecular network. Hirshfeld surface analysis of the title salt suggests that the most significant contributions to the crystal packing are by H⋯O/O⋯H and H⋯N/N⋯H contacts involving the hydrogen bonds.

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Crystal structure and Hirshfeld surface analysis of 8-azaniumylquinolinium tetrachloridozincate(II)

Project description: Not available

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Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thia-zol-5-yl)ethan-1-one.

Project description:In the title compound, C6H8N2OS, all atoms except for the methyl H atoms are coplanar, with a maximum deviation of 0.026 (4) Å. In the crystal, pairs of mol-ecules are linked by N-H⋯N hydrogen bonds, forming R 2 2(8) ring motifs. Dimers are connected by N-H⋯O hydrogen bonds, forming layers parallel to the (102) plane. Consolidating the mol-ecular packing, these layers are connected by C-H⋯π inter-actions between the center of the 1,3-thia-zole ring and the H atom of the methyl group attached to it, as well as C=O⋯π inter-actions between the center of the 1,3-thia-zole ring and the O atom of the carboxyl group. According to a Hirshfeld surface study, H⋯H (37.6%), O⋯H/H⋯O (16.8%), S⋯H/H⋯S (15.4%), N⋯H/H⋯N (13.0%) and C⋯H/H⋯C (7.6%) inter-actions are the most significant contributors to the crystal packing.

| S-EPMC10561208 | biostudies-literature

<i>N</i>'-(1,3-Benzo-thia-zol-2-yl)benzene-sulfono-hydrazide: crystal structure, Hirshfeld surface analysis and computational chemistry.

Project description:The asymmetric unit of the title compound, C13H11N3O2S2, comprises two independent mol-ecules (A and B); the crystal structure was determined by employing synchrotron radiation. The mol-ecules exhibit essentially the same features with an almost planar benzo-thia-zole ring (r.m.s. deviation = 0.026 and 0.009 Å for A and B, respectively), which forms an inclined dihedral angle with the phenyl ring [28.3 (3) and 29.1 (3)°, respectively]. A difference between the mol-ecules is noted in a twist about the N-S bonds [the C-S-N-N torsion angles = -56.2 (5) and -68.8 (5)°, respectively], which leads to a minor difference in orientation of the phenyl rings. In the mol-ecular packing, A and B are linked into a supra-molecular dimer via pairwise hydrazinyl-N-H⋯N(thiazol-yl) hydrogen bonds. Hydrazinyl-N-H⋯O(sulfon-yl) hydrogen bonds between A mol-ecules assemble the dimers into chains along the a-axis direction, while links between centrosymmetrically related B mol-ecules, leading to eight-membered {⋯HNSO}2 synthons, link the mol-ecules along [001]. The result is an undulating supra-molecular layer. Layers stack along the b-axis direction with benzo-thia-zole-C-H⋯O(sulfon-yl) points of contact being evident. The analyses of the calculated Hirshfeld surfaces confirm the relevance of the above inter-molecular inter-actions, but also serve to further differentiate the weaker inter-molecular inter-actions formed by the independent mol-ecules, such as π-π inter-actions. This is also highlighted in distinctive energy frameworks calculated for the individual mol-ecules.

| S-EPMC6509675 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 4-(naphthalen-2-yl)-N-[(Z)-4-propoxybenzyl-idene]-1,3-thia-zol-2-amine.

Project description:The asymmetric unit of the title compound, C23H20N2OS, contains one slightly bent mol-ecule. The naphthalene ring system and the thia-zole ring are twisted with respect to each other, making a dihedral angle of 13.69?(10)°; the anisole ring is inclined to the plane of the naphthalene ring system, the dihedral angle being 14.22?(12)°. In the crystal structure, mol-ecules are linked by C-H?? inter-actions, resulting in the formation of sheets parallel to (100). Within the sheets, very weak ?-? stacking inter-actions lead to additional stabilization. Hirshfeld surface analysis and fingerprint plots reveal that the cohesion in the crystal structure is dominated by H?H (42.5%) and C?H/H?C (37.2%) contacts.

| S-EPMC7273988 | biostudies-literature

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