Information card for entry 2207810

Structure parameters

• Chemical name: 3-Methyl-1-phenyl-1H-pyrazol-5-yl 2,4-dichlorobenzoate
• Formula: C17 H12 Cl2 N2 O2
• Calculated formula: C17 H12 Cl2 N2 O2
• SMILES: Clc1c(C(=O)Oc2n(nc(C)c2)c2ccccc2)ccc(Cl)c1
• Title of publication: 3-Methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl 2,4-dichlorobenzoate
• Authors of publication: Li, Jiang-Sheng; Huang, Peng-Mian; Fan, Mei-Lian; Duan, Xue-Min; Zeng, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o33 - o34
• a: 10.799 ± 0.003 Å
• b: 10.385 ± 0.003 Å
• c: 14.656 ± 0.004 Å
• α: 90°
• β: 91.292 ± 0.004°
• γ: 90°
• Cell volume: 1643.2 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes