Information card for entry 2234710

Structure parameters

• Chemical name: 3-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-2-methyl-7- (trifluoromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine
• Formula: C20 H11 Cl2 F4 N3
• Calculated formula: C20 H11 Cl2 F4 N3
• SMILES: Clc1ccc(c(Cl)c1)c1c(nn2c1nc(c1ccc(F)cc1)cc2C(F)(F)F)C
• Title of publication: 3-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Liu, Ju; Cai, Zhi-Qiang; Wang, Yang; Jiang, Ming-Jun; Xu, Li-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1515
• a: 9.5361 ± 0.0019 Å
• b: 15.941 ± 0.003 Å
• c: 24.853 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3778 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes