Information card for entry 2228885

Structure parameters

• Chemical name: 4-Methyl-5-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C10 H10 N2 O
• Calculated formula: C10 H10 N2 O
• SMILES: O=C1NNC(c2ccccc2)=C1C
• Title of publication: 4-Methyl-5-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Loh, Wan-Sin; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o151 - o152
• a: 25.9337 ± 0.0004 Å
• b: 10.81 ± 0.0001 Å
• c: 14.1426 ± 0.0002 Å
• α: 90°
• β: 118.961 ± 0.001°
• γ: 90°
• Cell volume: 3468.99 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes