Information card for entry 2208782

Structure parameters

• Chemical name: Ethyl 5-amino-1-(5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonyl) -3-methyl-1H-pyrazole-4-carboxylate
• Formula: C18 H20 N6 O3
• Calculated formula: C18 H20 N6 O3
• SMILES: O=C(n1nc(c(c1N)C(=O)OCC)C)c1c(N)n(nc1C)c1ccccc1
• Title of publication: Ethyl 5-amino-1-(5-amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-ylcarbonyl)-3-methyl-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Jun-Fei Li; Hai-Bin Song; You-Quan Zhu; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1756 - o1758
• a: 10.599 ± 0.0014 Å
• b: 10.9782 ± 0.0014 Å
• c: 31.017 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3609.1 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1156
• 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