Information card for entry 2210180

Structure parameters

• Chemical name: Ethyl 1-acetyl-3-amino-1H-pyrazole-4-carboxylate
• Formula: C8 H11 N3 O3
• Calculated formula: C8 H11 N3 O3
• SMILES: n1(nc(N)c(c1)C(=O)OCC)C(=O)C
• Title of publication: Ethyl 1-acetyl-3-amino-1<i>H</i>-pyrazole-4-carboxylate, a tetragonal structure with <i>Z</i>' = 4
• Authors of publication: Koziol, Anna E.; Lis, Tadeusz; Kolodziejczyk, Edyta; Kusakiewicz-Dawid, Anna; Rzeszotarska, Barbara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3664 - o3666
• a: 16.887 ± 0.006 Å
• b: 16.887 ± 0.006 Å
• c: 13.332 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3802 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes