Information card for entry 1544769

Structure parameters

• Chemical name: Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C12 H14 N2 O4
• Calculated formula: C12 H14 N2 O4
• SMILES: o1cccc1C1C(=C(NC(=O)N1)C)C(=O)OCC
• Title of publication: Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate: a triclinic polymorph
• Authors of publication: Novina, J. J.; Vasuki, G.; Suresh, M.; Viswanathan, Vijayan; Velmurugan, Devadasan
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161937
• a: 7.467 ± 0.0002 Å
• b: 8.8307 ± 0.0003 Å
• c: 10.5426 ± 0.0003 Å
• α: 106.833 ± 0.002°
• β: 108.557 ± 0.002°
• γ: 99.42 ± 0.002°
• Cell volume: 605.2 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes