Information card for entry 2220216

Structure parameters

• Chemical name: Ethyl 5-amino-3-methylsulfanyl-1<i>H</i>-pyrazole-4-carboxylate
• Formula: C7 H11 N3 O2 S
• Calculated formula: C7 H11 N3 O2 S
• SMILES: S(c1n[nH]c(N)c1C(=O)OCC)C
• Title of publication: Ethyl 5-amino-3-methylsulfanyl-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Li, Yan; Shao, Teng-Fei; Wang, Jian-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2280
• a: 7.0012 ± 0.0007 Å
• b: 7.587 ± 0.0008 Å
• c: 10.1055 ± 0.001 Å
• α: 81.038 ± 0.002°
• β: 72.173 ± 0.002°
• γ: 65.643 ± 0.001°
• Cell volume: 465.26 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes