Information card for entry 1545014

Structure parameters

• Chemical name: 3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)-1,3-diphenylpropan-1-one
• Formula: C19 H20 N4 O S
• Calculated formula: C19 H20 N4 O S
• SMILES: S=C1N(N=C(N1N)CC)C(CC(=O)c1ccccc1)c1ccccc1
• Title of publication: 3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)-1,3-diphenylpropan-1-one
• Authors of publication: Xu, Jianchao; Wang, Hewen
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x162001
• a: 10.4024 ± 0.0015 Å
• b: 17.797 ± 0.002 Å
• c: 10.2829 ± 0.0014 Å
• α: 90°
• β: 112.908 ± 0.007°
• γ: 90°
• Cell volume: 1753.5 ± 0.4 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: 0.0635
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes