Information card for entry 2236135

Structure parameters

• Chemical name: 3-<i>tert</i>-Butyl-1-(3-nitrophenyl)-1<i>H</i>-pyrazol-5-amine
• Formula: C13 H16 N4 O2
• Calculated formula: C13 H16 N4 O2
• SMILES: O=N(=O)c1cc(n2nc(cc2N)C(C)(C)C)ccc1
• Title of publication: 3-<i>tert</i>-Butyl-1-(3-nitrophenyl)-1<i>H</i>-pyrazol-5-amine
• Authors of publication: Hernández-Ortega, Simón; Cuenú-Cabezas, Fernando; Abonia-González, Rodrigo; Cabrera-Ortiz, Armando
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3171
• a: 11.9421 ± 0.0014 Å
• b: 9.6419 ± 0.0011 Å
• c: 11.7694 ± 0.0013 Å
• α: 90°
• β: 93.504 ± 0.002°
• γ: 90°
• Cell volume: 1352.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes