Information card for entry 2223915

Structure parameters

• Chemical name: 1-(3-Chloro-2-pyridyl)-3-methyl-1<i>H</i>-pyrazole-5-carboxylic acid
• Formula: C10 H8 Cl N3 O2
• Calculated formula: C10 H8 Cl N3 O2
• SMILES: Clc1cccnc1n1nc(cc1C(=O)O)C
• Title of publication: 1-(3-Chloro-2-pyridyl)-3-methyl-1<i>H</i>-pyrazole-5-carboxylic acid
• Authors of publication: Cai, Hua; Guo, Ying; Li, Jian-Gang; Wu, Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2876
• a: 8.25 ± 0.006 Å
• b: 11.232 ± 0.008 Å
• c: 11.942 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1106.6 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes