Information card for entry 2206415

Structure parameters

• Chemical name: 5-tert-butyl-4-nitro-1H-pyrazol-3-ol
• Formula: C7 H11 N3 O3
• Calculated formula: C7 H11 N3 O3
• SMILES: [nH]1nc(O)c(N(=O)=O)c1C(C)(C)C
• Title of publication: 5-<i>tert</i>-Butyl-4-nitro-1<i>H</i>-pyrazol-3-ol
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2347 - o2348
• a: 6.487 ± 0.0005 Å
• b: 6.656 ± 0.0004 Å
• c: 11.5588 ± 0.0008 Å
• α: 81.227 ± 0.004°
• β: 76.733 ± 0.003°
• γ: 65.037 ± 0.005°
• Cell volume: 439.5 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No