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Crystal structure and Hirshfeld surface analysis of 1-(4-bromo-phen-yl)-2-{[5-(pyridin-3-yl)-1,3,4-oxa-diazol-2-yl]sulfan-yl}ethan-1-one.

ABSTRACT: In the title compound, C₁₅H₁₀BrN₃O₂S, the dihedral angles between the 1,3,4-oxa-diazole ring and the 3-pyridinyl and bromo-benzene rings are 12.17?(15) and 18.74?(15)°, respectively. In the crystal, the mol-ecules are linked into [100] chains by way of C-H?O, C-H?N, C-H?S hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H?H (19.5%), N?H (17.3%), C?H (15.5%), Br?H (11.7%), and O?H (11.0%) inter-actions.

SUBMITTER: Bano H

PROVIDER: S-EPMC5382636 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 1-(4-bromo-phen-yl)-2-{[5-(pyridin-3-yl)-1,3,4-oxa-diazol-2-yl]sulfan-yl}ethan-1-one.

Bano Huma H Hussain Shafqat S Khan Khalid M KM Perveen Shahnaz S Yousuf Sammer S

Acta crystallographica. Section E, Crystallographic communications 20170331 Pt 4

In the title compound, C15H10BrN3O2S, the dihedral angles between the 1,3,4-oxa-diazole ring and the 3-pyridinyl and bromo-benzene rings are 12.17 (15) and 18.74 (15)°, respectively. In the crystal, the mol-ecules are linked into [100] chains by way of C-H⋯O, C-H⋯N, C-H⋯S hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H⋯H (19.5%), N⋯H (17.3%), C⋯H (15.5%), Br⋯H (11.7%), and O⋯H (11.0%) ...[more]

PMID: 28435735

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Crystal structure and Hirshfeld surface analysis of 1-(4-chloro-phen-yl)-2-{[5-(4-chloro-phen-yl)-1,3,4-oxa-diazol-2-yl]sulfan-yl}ethanone.

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Project description:In the title compound, C(19)H(20)N(2)O(2), the 1,3,4-oxadiazole ring is almost coplanar with the two neighboring benzene rings [dihedral angles = 3.76?(4) and 5.49?(4)°]. In the crystal, mol-ecules are connected by strong inter-molecular O-H?N hydrogen bonds, forming chains parallel to the c axis.

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(S)-N-[1-(5-Benzyl-sulfan-yl-1,3,4-oxa-diazol-2-yl)-2-phenyl-eth-yl]-4-methyl-benzene-sulfonamide.

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Bis[(5-phenyl-1,3,4-thia-diazol-2-yl)sulfan-yl]methane.

Project description:The asymmetric unit of the title compound, C(17)H(12)N(4)S(4), contains one half-mol-ecule situated on a twofold rotational axis. In the mol-ecule, the thia-diazole and attached phenyl rings are twisted by 5.8?(3)°.

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3-{[5-(4-Bromo-phen-yl)imidazo[2,1-b][1,3,4]thia-diazol-2-yl]meth-yl}-1,2-benzoxazole.

Project description:In the title compound, C(18)H(11)BrN(4)OS, the imidazothia-diazole and benzisoxazole rings are individually planar with maximum deviations of 0.025?(3) 0.015?(4)?Å, respectively, and are inclined at an angle of 23.51?(7)° with respect to each other. The planes of the imidazothia-diazole and bromo-phenyl rings are inclined at an angle of 27.34?(3)°. In the crystal, inter-molecular C-H?N inter-actions result in chains of mol-ecules along the b and c axes. Moreover, C-H?O inter-actions result in centrosymmetric head-to-head dimers with R(2) (2)(24) graph-set motifs. The mol-ecular packing is further stabilized by ?-? stacking inter-actions between the imidazole rings with a shortest centroid-centroid distance of 3.492?(3)?Å. In addition, C-H?? inter-actions are observed in the crystal structure.

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