Information card for entry 2022208

Structure parameters

• Chemical name: Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate carbon tetrachloride 0.25-solvate
• Formula: C53 H52 Cl4 F4 N8 O12
• Calculated formula: C53 H52 Cl4 F4 N8 O12
• 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: 16.207 ± 0.0007 Å
• b: 9.1642 ± 0.0004 Å
• c: 17.963 ± 0.0007 Å
• α: 90°
• β: 91.607 ± 0.002°
• γ: 90°
• Cell volume: 2666.89 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes