Information card for entry 1546684

Structure parameters

• Chemical name: 5-Methyl-4-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Formula: C20 H18 N4 O
• Calculated formula: C20 H18 N4 O
• SMILES: O=C1N(NC(=C1c1n(nc(c1)C)c1ccccc1)C)c1ccccc1
• Title of publication: 5-Methyl-4-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Authors of publication: Ghandour, Ismail; Mague, Joel T.; Bouayad, Abdelouahed; Chakroune, Said; Essassi, El Mokhtar; Kandri Rodi, Youssef
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170853
• a: 18.2838 ± 0.0013 Å
• b: 7.7956 ± 0.0006 Å
• c: 11.8081 ± 0.0008 Å
• α: 90°
• β: 100.393 ± 0.003°
• γ: 90°
• Cell volume: 1655.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes