Information card for entry 2220947

Structure parameters

• Chemical name: 1-(5-Hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)ethanone
• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: CC(=O)c1c(C)nn(c1O)c1ccccc1
• Title of publication: 1-(5-Hydroxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)ethanone: a new monoclinic polymorph
• Authors of publication: Sheikh, Tasneem Ullah; Khan, Misbahul Ain; Arshad, Muhammad Nadeem; Khan, Islam Ullah; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o330
• a: 13.8735 ± 0.0007 Å
• b: 9.2037 ± 0.0004 Å
• c: 18.3702 ± 0.0008 Å
• α: 90°
• β: 110.1 ± 0.002°
• γ: 90°
• Cell volume: 2202.78 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes