Information card for entry 2203805

Structure parameters

• Chemical name: (3,5-Dimethyl-pyrazol-1-yl)acetic acid
• Formula: C7 H10 N2 O2
• Calculated formula: C7 H10 N2 O2
• SMILES: OC(=O)Cn1nc(cc1C)C
• Title of publication: (3,5-Dimethylpyrazol-1-yl)acetic acid
• Authors of publication: Andrew N Boa; Jonathan D Crane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o966 - o967
• a: 4.8528 ± 0.0004 Å
• b: 7.0073 ± 0.0006 Å
• c: 23.256 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 790.82 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes