Information card for entry 2221631

Structure parameters

• Chemical name: Ethyl 4-(2,4-difluorophenyl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C20 H18 F2 N2 O2 S
• Calculated formula: C20 H18 F2 N2 O2 S
• SMILES: CCOC(=O)C1=C(C)N(C(=S)NC1c1ccc(cc1F)F)c1ccccc1
• Title of publication: Ethyl 4-(2,4-difluorophenyl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Babu, M.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o981 - o982
• a: 11.3019 ± 0.0002 Å
• b: 13.955 ± 0.0002 Å
• c: 24.3463 ± 0.0004 Å
• α: 98.807 ± 0.001°
• β: 93.776 ± 0.001°
• γ: 102.506 ± 0.001°
• Cell volume: 3684.98 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes