Information card for entry 2215924

Structure parameters

• Chemical name: 1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid
• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: OC(=O)c1n(nc(c1)CCC)C
• Title of publication: 1-Methyl-3-propyl-1<i>H</i>-pyrazole-5-carboxylic acid
• Authors of publication: Zhang, Cunyan; Li, Hui; Liu, Dengke; Liu, Mo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4209 - o4209
• a: 4.9336 ± 0.0019 Å
• b: 19.121 ± 0.007 Å
• c: 9.568 ± 0.004 Å
• α: 90°
• β: 92.136 ± 0.007°
• γ: 90°
• Cell volume: 902 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes