Information card for entry 2231772

Structure parameters

• Chemical name: 3-[4-(2-Chlorobenzylideneamino)-3-methyl-5-sulfanylidene-4,5-dihydro- 1<i>H</i>-1,2,4-triazol-1-yl]-1,3-diphenylpropan-1-one
• Formula: C25 H21 Cl N4 O S
• Calculated formula: C25 H21 Cl N4 O S
• SMILES: S=C1N(N=C(N1/N=C/c1c(Cl)cccc1)C)C(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: 3-[4-(2-Chlorobenzylideneamino)-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; Liu, Qing-lei; Gao, Yan; Wu, Wen-peng; Xu, Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2379
• a: 8.3347 ± 0.0009 Å
• b: 10.6029 ± 0.0012 Å
• c: 13.4262 ± 0.0016 Å
• α: 87.907 ± 0.019°
• β: 81.026 ± 0.018°
• γ: 82.024 ± 0.017°
• Cell volume: 1160.5 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes