Information card for entry 2205789

Structure parameters

• Chemical name: 5-Amino-1-(1,5-dimethyl-1H-pyrazol-4-ylcarbonyl)-3-methylsulfanyl- 1H-1,2,4-triazole
• Formula: C9 H12 N6 O S
• Calculated formula: C9 H12 N6 O S
• SMILES: S(c1nn(C(=O)c2cnn(C)c2C)c(n1)N)C
• Title of publication: 5-Amino-1-(1,5-dimethyl-1<i>H</i>-pyrazol-4-ylcarbonyl)-3-methylsulfanyl-1<i>H</i>-1,2,4-triazole
• Authors of publication: Li-Rong Wen; Ming Li; Zi-Qin Ke; Xiao Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1231 - o1232
• a: 7.642 ± 0.005 Å
• b: 10.1 ± 0.007 Å
• c: 15.25 ± 0.01 Å
• α: 90°
• β: 101.275 ± 0.008°
• γ: 90°
• Cell volume: 1154.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes