Information card for entry 2230589

Structure parameters

• Chemical name: 3-(4-Amino-3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)- 3-(2-furyl)-1-phenylpropan-1-one
• Formula: C16 H16 N4 O2 S
• Calculated formula: C16 H16 N4 O2 S
• SMILES: S=C1N(N=C(N1N)C)C(CC(=O)c1ccccc1)c1occc1
• Title of publication: 3-(4-Amino-3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)-3-(2-furyl)-1-phenylpropan-1-one
• Authors of publication: Gao, Yan; Wang, Lu; Wang, He-wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1609
• a: 7.3702 ± 0.0008 Å
• b: 24.131 ± 0.002 Å
• c: 9.24 ± 0.001 Å
• α: 90°
• β: 106.745 ± 0.005°
• γ: 90°
• Cell volume: 1573.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes