Information card for entry 2232976

Structure parameters

• Chemical name: 4-(4-Chlorobenzoyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl 4-chlorobenzoate
• Formula: C24 H16 Cl2 N2 O3
• Calculated formula: C24 H16 Cl2 N2 O3
• SMILES: Clc1ccc(cc1)C(=O)Oc1c(c(C)nn1c1ccccc1)C(=O)c1ccc(cc1)Cl
• Title of publication: 4-(4-Chlorobenzoyl)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl 4-chlorobenzoate
• Authors of publication: Li, Xiao-Xia; Chen, Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3404
• a: 11.4481 ± 0.0004 Å
• b: 29.4169 ± 0.0013 Å
• c: 6.412 ± 0.0003 Å
• α: 90°
• β: 99.669 ± 0.003°
• γ: 90°
• Cell volume: 2128.68 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1176
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes