Information card for entry 2229313

Structure parameters

• Chemical name: <i>rac</i>-4-Amino-1-(2-benzoyl-1-phenylethyl)-3-methyl-1<i>H</i>- 1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C18 H18 N4 O S
• Calculated formula: C18 H18 N4 O S
• SMILES: S=C1N(N)C(=NN1C(CC(=O)c1ccccc1)c1ccccc1)C
• Title of publication: <i>rac</i>-4-Amino-1-(2-benzoyl-1-phenylethyl)-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Wang, Wei; Gao, Yan; Xiao, Zuo-bing; Yao, Hong-guo; Zhang, Jing-jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o348
• a: 17.604 ± 0.004 Å
• b: 10.199 ± 0.002 Å
• c: 19.241 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3454.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes