Information card for entry 2022209

Structure parameters

• Chemical name: Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate ethyl acetate hemisolvate
• Formula: C15 H17 F N2 O4
• Calculated formula: C15 H17 F N2 O4
• 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: 7.3353 ± 0.0002 Å
• b: 8.9091 ± 0.0002 Å
• c: 12.5006 ± 0.0004 Å
• α: 82.389 ± 0.002°
• β: 79.38 ± 0.002°
• γ: 65.898 ± 0.002°
• Cell volume: 731.44 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes