Information card for entry 2215147

Structure parameters

• Chemical name: Ethyl 2-anilino-4-(2,4-dichlorophenyl)-6-trifluoromethyl-3,4- dihydropyrimidine-5-carboxylate
• Formula: C20 H16 Cl2 F3 N3 O2
• Calculated formula: C20 H16 Cl2 F3 N3 O2
• SMILES: Clc1cc(Cl)ccc1[C@H]1NC(=NC(=C1C(=O)OCC)C(F)(F)F)Nc1ccccc1
• Title of publication: Ethyl 2-anilino-4-(2,4-dichlorophenyl)-6-trifluoromethyl-3,4-dihydropyrimidine-5-carboxylate
• Authors of publication: Chen-Xia Yu; Song Lei; Chang-Sheng Yao; Shu-Jiang Tu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3804 - o3804
• a: 11.0085 ± 0.0015 Å
• b: 11.8934 ± 0.0017 Å
• c: 15.698 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2055.3 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes