Information card for entry 2231400

Structure parameters

• Chemical name: 3-{4-[(2-Hydroxybenzylidene)amino]-3-methyl-5-sulfanylidene-4,5-dihydro- 1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
• Formula: C25 H22 N4 O2 S
• Calculated formula: C25 H22 N4 O2 S
• SMILES: S=C1N(N=C(N1/N=C/c1c(O)cccc1)C)C(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: 3-{4-[(2-Hydroxybenzylidene)amino]-3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
• Authors of publication: Wang, Wei; Gao, Yan; Zhang, Jing-jing; Jia, Xiao-yu; Wu, Wen-peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2533
• a: 12.1053 ± 0.0012 Å
• b: 12.4682 ± 0.0012 Å
• c: 15.548 ± 0.0016 Å
• α: 95.056 ± 0.011°
• β: 103.342 ± 0.012°
• γ: 100.212 ± 0.015°
• Cell volume: 2226.7 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes