Information card for entry 2207860

Structure parameters

• Chemical name: 1-ethyl-5-methyl-3-methylthio-1H-pyrazole-4-carboxylic acid
• Formula: C8 H12 N2 O2 S
• Calculated formula: C8 H12 N2 O2 S
• SMILES: CSc1nn(c(c1C(=O)O)C)CC
• Title of publication: 1-Ethyl-5-methyl-3-methylsulfanyl-1<i>H</i>-pyrazole-4-carboxylic acid
• Authors of publication: Li-Rong Wen; Ming Li; En-Tao Sun; Jian-Xia Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o251 - o252
• a: 7.949 ± 0.002 Å
• b: 8.33 ± 0.002 Å
• c: 8.368 ± 0.002 Å
• α: 71.267 ± 0.004°
• β: 80.761 ± 0.005°
• γ: 74.291 ± 0.005°
• Cell volume: 503.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes