Information card for entry 2222627

Structure parameters

• Chemical name: Methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate
• Formula: C15 H20 N2 O6
• Calculated formula: C15 H20 N2 O6
• SMILES: C1(=O)NC(=C(C(c2ccc(c(c2)OCC)O)N1)C(=O)OC)C.O
• Title of publication: Methyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate
• Authors of publication: Thenmozhi, M.; Kavitha, T.; Satyanarayana, V. S. V.; Vijayakumar, V.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1921 - o1922
• a: 11.4927 ± 0.0006 Å
• b: 15.3756 ± 0.0008 Å
• c: 8.924 ± 0.0005 Å
• α: 90°
• β: 95.932 ± 0.002°
• γ: 90°
• Cell volume: 1568.49 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes