Information card for entry 1519813

Structure parameters

• Formula: C11 H12 N2 O
• Calculated formula: C11 H12 N2 O
• SMILES: c1(cc(c2ccccc2)nn1C)CO
• Title of publication: (1-Methyl-3-phenyl-1H-pyrazol-5-yl)methanol
• Authors of publication: Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 364
• a: 6.5384 ± 0.0009 Å
• b: 7.6439 ± 0.001 Å
• c: 18.418 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 920.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No