Information card for entry 1557302

Structure parameters

• Chemical name: 5-Methyl-4-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C20 H18 N4 O2
• Calculated formula: C20 H18 N4 O2
• SMILES: O=C1N(NC(=C1C1C(=O)N(NC=1C)c1ccccc1)C)c1ccccc1
• Title of publication: 5-Methyl-4-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Powell, Gregory L.; Rix, Brad A.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 2
• Pages of publication: x200121
• a: 8.7438 ± 0.0001 Å
• b: 18.7561 ± 0.0002 Å
• c: 20.8005 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3411.27 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes