Information card for entry 2228244

Structure parameters

• Chemical name: Ethyl 4-(3-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C14 H15 Br N2 O3
• Calculated formula: C14 H15 Br N2 O3
• SMILES: Brc1cccc(c1)C1NC(=O)NC(=C1C(=O)OCC)C
• Title of publication: Ethyl 4-(3-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Yuvaraj, Haldorai; Sundaramoorthy, S.; Velmurugan, D.; Kalkhambkar, Rajesh G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3325
• a: 12.5184 ± 0.0011 Å
• b: 7.3412 ± 0.0005 Å
• c: 17.0426 ± 0.0015 Å
• α: 90°
• β: 115.086 ± 0.006°
• γ: 90°
• Cell volume: 1418.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes