Information card for entry 2230599

Structure parameters

• Chemical name: 3-[4-Amino-3-(4-methylphenyl)-5-sulfanylidene-4,5-dihydro-1<i>H</i>- 1,2,4-triazol-1-yl]-3-(2-chlorophenyl)-1-phenylpropan-1-one
• Formula: C24 H21 Cl N4 O S
• Calculated formula: C24 H21 Cl N4 O S
• SMILES: S=C1N(N=C(N1N)c1ccc(cc1)C)C(CC(=O)c1ccccc1)c1c(Cl)cccc1
• Title of publication: 3-[4-Amino-3-(4-methylphenyl)-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl]-3-(2-chlorophenyl)-1-phenylpropan-1-one
• Authors of publication: Wang, Wei; Liu, Qing-lei; Jia, Xiao-yu; Zhang, Jing-jing; Gao, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1793
• a: 10.9873 ± 0.0012 Å
• b: 11.822 ± 0.0014 Å
• c: 17.438 ± 0.003 Å
• α: 90°
• β: 94.828 ± 0.007°
• γ: 90°
• Cell volume: 2257 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes