Information card for entry 2232135

Structure parameters

• Chemical name: <i>rac</i>-3-{4-[(Furan-2-ylmethylidene)amino]-3-methyl-5-sulfanylidene- 4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl}-1,3-diphenylpropan-1-one
• Formula: C23 H20 N4 O2 S
• Calculated formula: C23 H20 N4 O2 S
• SMILES: S=C1N(N=C(N1/N=C/c1occc1)C)C(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: <i>rac</i>-3-{4-[(Furan-2-ylmethylidene)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; Wu, Wen-peng; Xu, Chao; Liu, Qing-lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2728
• a: 8.154 ± 0.003 Å
• b: 21.194 ± 0.006 Å
• c: 12.878 ± 0.004 Å
• α: 90°
• β: 107.965 ± 0.005°
• γ: 90°
• Cell volume: 2117 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes