Information card for entry 2016114

Structure parameters

• Chemical name: 5-Hydroxy-3-methyl-1-phenyl-1H-pyrazole
• Formula: C10 H10 N2 O
• Calculated formula: C10 H10 N2 O
• SMILES: c1(ccccc1)n1nc(cc1O)C
• Title of publication: Cyclic and acyclic products from the reactions between methyl 3-oxobutanoate and arylhydrazines
• Authors of publication: Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o462 - o467
• a: 15.0138 ± 0.0009 Å
• b: 5.2952 ± 0.0003 Å
• c: 10.9469 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 870.29 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes