Information card for entry 2230597

Structure parameters

• Chemical name: 3-(4-Amino-3-phenyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)- 3-(2-chlorophenyl)-1-phenylpropan-1-one
• Formula: C23 H19 Cl N4 O S
• Calculated formula: C23 H19 Cl N4 O S
• SMILES: S=C1N(N=C(N1N)c1ccccc1)C(CC(=O)c1ccccc1)c1c(Cl)cccc1
• Title of publication: 3-(4-Amino-3-phenyl-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: Gao, Yan; Zhang, Li-hua; Wang, He-wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1794
• a: 10.559 ± 0.003 Å
• b: 10.787 ± 0.004 Å
• c: 10.835 ± 0.003 Å
• α: 99.582 ± 0.002°
• β: 96.638 ± 0.004°
• γ: 115.267 ± 0.003°
• Cell volume: 1076.1 ± 0.6 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: 0.0442
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0788
• 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