Information card for entry 2014201

Structure parameters

• Chemical name: 3-(4-methoxybenzoyl)-N-phenyl-2-(1,2,4-triazol-1-yl)thioacetamide
• Formula: C18 H16 N4 O2 S
• Calculated formula: C18 H16 N4 O2 S
• SMILES: S=C(Nc1ccccc1)C(n1ncnc1)C(=O)c1ccc(OC)cc1
• Title of publication: 2-Benzoyl-<i>N</i>-phenyl-2-(1,2,4-triazol-1-yl)thioacetamide and 2-(4-methoxybenzoyl)-<i>N</i>-phenyl-2-(1,2,4-triazol-1-yl)thioacetamide
• Authors of publication: Fangfang Jian; Hailian Xiao; Yongqi Qin; Liangzhong Xu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o492 - o493
• a: 9.806 ± 0.002 Å
• b: 11.677 ± 0.002 Å
• c: 16.002 ± 0.005 Å
• α: 90°
• β: 112.55 ± 0.02°
• γ: 90°
• Cell volume: 1692.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No