Information card for entry 2202665

Structure parameters

• Common name: 3-Methoxycarbonyl-5-carboxyl-1-methyl-pyrazole monohydrate
• Chemical name: Methyl 5-carboxyl-1-methylpyrazole-3-carboxylate monohydrate
• Formula: C7 H10 N2 O5
• Calculated formula: C7 H10 N2 O5
• SMILES: n1(nc(cc1C(=O)O)C(=O)OC)C.O
• Title of publication: Methyl 5-carboxyl-1-methylpyrazole-3-carboxylate monohydrate
• Authors of publication: Caixia Yin; Fangjun Huo; Fei Gao; Pin Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1994 - o1996
• a: 13.641 ± 0.003 Å
• b: 7.3197 ± 0.0015 Å
• c: 18.66 ± 0.004 Å
• α: 90°
• β: 104.62 ± 0.03°
• γ: 90°
• Cell volume: 1802.8 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes