Information card for entry 2221969

Structure parameters

• Chemical name: Ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,2,3,4- tetrahydropyrimidine-5-carboxylate
• Formula: C16 H14 F6 N2 O3
• Calculated formula: C16 H14 F6 N2 O3
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1NC(=O)NC(=C1C(=O)OCC)C
• Title of publication: Ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Babu, M.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1404 - o1405
• a: 12.6876 ± 0.0002 Å
• b: 7.3073 ± 0.0001 Å
• c: 19.9547 ± 0.0003 Å
• α: 90°
• β: 114.443 ± 0.001°
• γ: 90°
• Cell volume: 1684.23 ± 0.05 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1339
• 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