Information card for entry 2218942

Structure parameters

• Chemical name: Ethyl 4-(2-bromo-5-fluorophenyl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C20 H18 Br F N2 O2 S
• Calculated formula: C20 H18 Br F N2 O2 S
• SMILES: CCOC(=O)C1=C(C)N(C(=S)NC1c1cc(F)ccc1Br)c1ccccc1
• Title of publication: Ethyl 4-(2-bromo-5-fluorophenyl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Babu, M.; Patil, P. S.; Kalluraya, B.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1526 - o1527
• a: 10.0455 ± 0.0001 Å
• b: 10.2969 ± 0.0001 Å
• c: 10.3714 ± 0.0001 Å
• α: 64.286 ± 0.001°
• β: 83.11 ± 0.001°
• γ: 78.796 ± 0.001°
• Cell volume: 947.361 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes