Information card for entry 2229003

Structure parameters

• Chemical name: 1-(2-Benzoyl-1-phenylethyl)-4-[(2-hydroxy-1-naphthyl)methylideneamino]-3- methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C29 H24 N4 O2 S
• Calculated formula: C29 H24 N4 O2 S
• SMILES: S=C1N(/N=C/c2c3ccccc3ccc2O)C(=NN1C(c1ccccc1)CC(=O)c1ccccc1)C
• Title of publication: 1-(2-Benzoyl-1-phenylethyl)-4-[(2-hydroxy-1-naphthyl)methylideneamino]-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: o269
• a: 7.8192 ± 0.0016 Å
• b: 20.248 ± 0.004 Å
• c: 15.36 ± 0.003 Å
• α: 90°
• β: 94.69 ± 0.03°
• γ: 90°
• Cell volume: 2423.7 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes