Information card for entry 2204908

Structure parameters

• Chemical name: 4,4-dimethyl-3-oxo-N-phenyl-2-(1H-1,2,4-triazol-1-yl)pentanethioamide monohydrate
• Formula: C15 H20 N4 O2 S
• Calculated formula: C15 H20 N4 O2 S
• SMILES: S=C(Nc1ccccc1)C(n1ncnc1)C(=O)C(C)(C)C.O
• Title of publication: 4,4-Dimethyl-3-oxo-<i>N</i>-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)pentanethioamide monohydrate
• Authors of publication: Xu, Liang-Zhong; Xu, Hai-Zhen; Yu, Guan-Ping; Yang, Shuang-Hua; Li, Chun-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o163 - o165
• a: 15.465 ± 0.004 Å
• b: 9.988 ± 0.002 Å
• c: 11.227 ± 0.003 Å
• α: 90°
• β: 93.554 ± 0.003°
• γ: 90°
• Cell volume: 1730.8 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes