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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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