Information card for entry 2022207

Structure parameters

• Chemical name: Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C13 H13 F N2 O3
• Calculated formula: C13 H13 F N2 O3
• SMILES: O=C(OC)C1=C(NC(=O)NC1c1ccc(F)cc1)C
• Title of publication: Crystal structures of the anhydrous and two solvated forms of methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Cleetus, Annie; Rani, Gulshan; Dharma Rao, G. B.; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• a: 16.0881 ± 0.0015 Å
• b: 7.1958 ± 0.0008 Å
• c: 23.177 ± 0.003 Å
• α: 90°
• β: 108.838 ± 0.004°
• γ: 90°
• Cell volume: 2539.4 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes