Information card for entry 2220281

Structure parameters

• Chemical name: 1-Allyl-3-amino-1<i>H</i>-pyrazole-4-carboxylic acid
• Formula: C7 H9 N3 O2
• Calculated formula: C7 H9 N3 O2
• SMILES: C(=O)(c1c(N)nn(c1)CC=C)O
• Title of publication: 1-Allyl-3-amino-1<i>H</i>-pyrazole-4-carboxylic acid
• Authors of publication: Li, Gong-Chun; Wang, Li-Ye; Zhu, Ran; Yang, Feng-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2264
• a: 8.966 ± 0.002 Å
• b: 8.531 ± 0.002 Å
• c: 10.266 ± 0.002 Å
• α: 90°
• β: 95.57 ± 0.03°
• γ: 90°
• Cell volume: 781.5 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes