Information card for entry 2207258

Structure parameters

• Chemical name: 1,3-diphenyl-1H-pyrazol-5-yl 4-chlorobenzoate
• Formula: C22 H15 Cl N2 O2
• Calculated formula: C22 H15 Cl N2 O2
• SMILES: Clc1ccc(C(=O)Oc2n(nc(c3ccccc3)c2)c2ccccc2)cc1
• Title of publication: 1,3-Diphenyl-1<i>H</i>-pyrazol-5-yl 4-chlorobenzoate
• Authors of publication: Li, Jiang-Sheng; Duan, Xue-Min; Huang, Peng-Mian; Zeng, Tao; Fan, Mei-Lian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3862 - o3863
• a: 7.934 ± 0.003 Å
• b: 10.607 ± 0.004 Å
• c: 11.752 ± 0.004 Å
• α: 80.89 ± 0.005°
• β: 75.5 ± 0.006°
• γ: 72.55 ± 0.006°
• Cell volume: 909.7 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes