Information card for entry 2234509

Structure parameters

• Chemical name: <i>N</i>-(4-Bromophenyl)-2-[(1-cyclohexylmethyl-1<i>H</i>-1,2,4-triazol- 3-yl)sulfanyl]acetamide
• Formula: C17 H21 Br N4 O S
• Calculated formula: C17 H21 Br N4 O S
• SMILES: Brc1ccc(NC(=O)CSc2ncn(n2)CC2CCCCC2)cc1
• Title of publication: <i>N</i>-(4-Bromophenyl)-2-[(1-cyclohexylmethyl-1<i>H</i>-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Authors of publication: Wang, Yue-Ping; Yan, Wan-Lu; Guo, Qiong; He, Yan-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1495
• a: 7.2061 ± 0.0008 Å
• b: 9.521 ± 0.001 Å
• c: 14.2862 ± 0.0016 Å
• α: 104.132 ± 0.001°
• β: 90.804 ± 0.001°
• γ: 95.82 ± 0.001°
• Cell volume: 944.84 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes