Information card for entry 2232133

Structure parameters

• Chemical name: <i>rac</i>-3-{4-[(2-Hydroxybenzylidene)amino]-3-phenyl-5-sulfanylidene- 4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
• Formula: C30 H24 N4 O2 S
• Calculated formula: C30 H24 N4 O2 S
• SMILES: S=C1N(N=C(N1/N=C/c1c(O)cccc1)c1ccccc1)C(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: <i>rac</i>-3-{4-[(2-Hydroxybenzylidene)amino]-3-phenyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
• Authors of publication: Liu, Qing-lei; Wang, Wei; Gao, Yan; Zhang, Jing-jing; Jia, Xiao-yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2726
• a: 6.77 ± 0.002 Å
• b: 13.17 ± 0.005 Å
• c: 14.851 ± 0.005 Å
• α: 78.114 ± 0.012°
• β: 81.715 ± 0.015°
• γ: 87.318 ± 0.016°
• Cell volume: 1282 ± 0.8 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: 0.0615
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes