Information card for entry 2231046

Structure parameters

• Chemical name: 3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)- 3-(2-chlorophenyl)-1-phenylpropan-1-one
• Formula: C19 H19 Cl N4 O S
• Calculated formula: C19 H19 Cl N4 O S
• SMILES: S=C1N(N=C(N1N)CC)C(CC(=O)c1ccccc1)c1c(Cl)cccc1
• Title of publication: 3-(4-Amino-3-ethyl-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, Zhi-jian; Jia, Wei-min; Liu, Qing-lei; Wang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1922
• a: 29.023 ± 0.01 Å
• b: 7.561 ± 0.002 Å
• c: 18.286 ± 0.006 Å
• α: 90°
• β: 109.606 ± 0.006°
• γ: 90°
• Cell volume: 3780 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes