Information card for entry 2229933

Structure parameters

• Chemical name: 4-(4-Chlorobenzyl)-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C17 H15 Cl N2 O
• Calculated formula: C17 H15 Cl N2 O
• SMILES: Clc1ccc(CC2C(=O)N(NC=2C)c2ccccc2)cc1
• Title of publication: 4-(4-Chlorobenzyl)-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Mohamed, Shaaban K.; El-Remaily, Mahmoud A. A.; Soliman, Ahmed M.; Abdel-Ghany, Hossam; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1153
• a: 23.154 ± 0.0003 Å
• b: 43.8905 ± 0.0006 Å
• c: 5.6239 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5715.24 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes