Information card for entry 2242162

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-2-{[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}- 1-ethanone
• Formula: C15 H10 Br N3 O2 S
• Calculated formula: C15 H10 Br N3 O2 S
• SMILES: Brc1ccc(cc1)C(=O)CSc1oc(nn1)c1cccnc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-(4-bromophenyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one
• Authors of publication: Bano, Huma; Hussain, Shafqat; Khan, Khalid M.; Perveen, Shahnaz; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 623 - 626
• a: 11.9144 ± 0.0016 Å
• b: 8.3755 ± 0.0012 Å
• c: 30.382 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3031.8 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes