Information card for entry 2205790

Structure parameters

• Chemical name: 2-(1H-Benzo-1,2,3-triazol-1-yl)-4,4-dimethyl-3-oxo-N-phenylpentanethioamide monohydrate
• Formula: C19 H22 N4 O2 S
• Calculated formula: C19 H22 N4 O2 S
• SMILES: S=C(Nc1ccccc1)C(n1nnc2c1cccc2)C(=O)C(C)(C)C.O
• Title of publication: 2-(1<i>H</i>-Benzo-1,2,3-triazol-1-yl)-4,4-dimethyl-3-oxo-<i>N</i>-phenylpentanethioamide monohydrate
• Authors of publication: Liangzhong Xu; Shuanghua Yang; Yongqi Qin; Yaxun Yang; Yongwei Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1267 - o1268
• a: 5.7572 ± 0.0014 Å
• b: 11.545 ± 0.003 Å
• c: 14.778 ± 0.004 Å
• α: 78.575 ± 0.004°
• β: 81.022 ± 0.003°
• γ: 81.362 ± 0.004°
• Cell volume: 943.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes