Information card for entry 2017947

Structure parameters

• Chemical name: Methyl 4-[(1-acetyl-3-<i>tert</i>-butyl-1<i>H</i>-pyrazol-5-yl)amino]-3-nitrobenzoate
• Formula: C17 H20 N4 O5
• Calculated formula: C17 H20 N4 O5
• SMILES: n1(nc(cc1Nc1c(cc(cc1)C(=O)OC)N(=O)=O)C(C)(C)C)C(=O)C
• Title of publication: Methyl 4-[(1-acetyl-3-<i>tert</i>-butyl-1<i>H</i>-pyrazol-5-yl)amino]-3-nitrobenzoate
• Authors of publication: Cortés, Edwar; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o26 - o28
• a: 11.9079 ± 0.0015 Å
• b: 15.6452 ± 0.0013 Å
• c: 9.255 ± 0.001 Å
• α: 90°
• β: 91.727 ± 0.011°
• γ: 90°
• Cell volume: 1723.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes