Information card for entry 2205350

Structure parameters

• Chemical name: 2-(4-Methylbenzoyl)-N-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanethioamide
• Formula: C18 H16 N4 O S
• Calculated formula: C18 H16 N4 O S
• SMILES: S=C(Nc1ccccc1)C(n1ncnc1)C(=O)c1ccc(cc1)C
• Title of publication: 2-(4-Methylbenzoyl)-<i>N</i>-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanethioamide
• Authors of publication: Liang-Zhong Xu; Guo-Dong Si; Zai-Feng Li; Guan-Ping Yu; Yong-Wei Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o571 - o572
• a: 16.151 ± 0.002 Å
• b: 11.9923 ± 0.0014 Å
• c: 18.094 ± 0.002 Å
• α: 90°
• β: 109.261 ± 0.002°
• γ: 90°
• Cell volume: 3308.4 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes