Information card for entry 2206442

Structure parameters

• Chemical name: 5-tert-Butyl-4-bromo-1,2-dihydro-1H-pyrazol-3(2H)-one monohydrate
• Formula: C7 H13 Br N2 O2
• Calculated formula: C7 H13 Br N2 O2
• SMILES: Brc1c([nH][nH]c1=O)C(C)(C)C.O
• Title of publication: 5-<i>tert</i>-Butyl-4-bromo-1,2-dihydro-1<i>H</i>-pyrazol-3(2<i>H</i>)-one monohydrate
• 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: o2349 - o2351
• a: 13.684 ± 0.0004 Å
• b: 13.684 ± 0.0004 Å
• c: 21.4734 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4020.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes