Information card for entry 2213665

Structure parameters

• Chemical name: 4-[2-(4-Chlorophenyl)-3-methylbutanamido]-3-p-tolyl-1H-1,2,4- triazole-5(4H)-thione dimethylformamide solvate
• Formula: C23 H28 Cl N5 O2 S
• Calculated formula: C23 H28 Cl N5 O2 S
• SMILES: Clc1ccc(cc1)C(C(C)C)C(=O)NN1C(=S)NN=C1c1ccc(C)cc1.C(=O)N(C)C
• Title of publication: 4-[2-(4-Chlorophenyl)-3-methylbutanamido]-3-<i>p</i>-tolyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione dimethylformamide solvate
• Authors of publication: Xue, Si-Jia; Chai, An; Cai, Zhi-Juan; Xiang, Chang-Sheng; Bian, Wang-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2962 - o2962
• a: 10.235 ± 0.004 Å
• b: 26.654 ± 0.012 Å
• c: 9.581 ± 0.004 Å
• α: 90°
• β: 93.963 ± 0.006°
• γ: 90°
• Cell volume: 2607.5 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1068
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes