Information card for entry 1543479

Structure parameters

• Chemical name: 5-Acetamido-1<i>H</i>-pyrazole-4-carboxamide monohydrate
• Formula: C6 H10 N4 O3
• Calculated formula: C6 H10 N4 O3
• SMILES: O=C(N)c1cn[nH]c1NC(=O)C.O
• Title of publication: 5-Acetamido-1<i>H</i>-pyrazole-4-carboxamide monohydrate
• Authors of publication: El Ghayati, Lhoussaine; Ramli, Youssef; Essassi, El Mokhtar; Taha, Mohamed Labd; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160947
• a: 9.7953 ± 0.0003 Å
• b: 12.4179 ± 0.0003 Å
• c: 14.4833 ± 0.0004 Å
• α: 90°
• β: 107.49 ± 0.001°
• γ: 90°
• Cell volume: 1680.26 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes