Information card for entry 2231333

Structure parameters

• Chemical name: Ethyl 3-(4-chlorophenyl)-1-(2-oxo-2-phenylethyl)-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C20 H17 Cl N2 O3
• Calculated formula: C20 H17 Cl N2 O3
• SMILES: Clc1ccc(c2nn(c(C(=O)OCC)c2)CC(=O)c2ccccc2)cc1
• Title of publication: Ethyl 3-(4-chlorophenyl)-1-(2-oxo-2-phenylethyl)-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Zheng, Liang-Wen; Liu, Yin-Rui; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1910 - o1911
• a: 7.7238 ± 0.001 Å
• b: 8.382 ± 0.001 Å
• c: 15.8143 ± 0.0018 Å
• α: 98.667 ± 0.002°
• β: 93.828 ± 0.002°
• γ: 113.849 ± 0.002°
• Cell volume: 916.44 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes