Information card for entry 2213376

Structure parameters

• Chemical name: Methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine- 5-carboxylate
• Formula: C16 H20 N2 O6
• Calculated formula: C16 H20 N2 O6
• SMILES: O(c1c(OC)c(OC)cc(c1)C1NC(=O)NC(=C1C(=O)OC)C)C
• Title of publication: Methyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Shang, Zhen-Hua; Shang, Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2280 - o2281
• a: 7.949 ± 0.003 Å
• b: 10.176 ± 0.003 Å
• c: 11.802 ± 0.004 Å
• α: 111.237 ± 0.006°
• β: 101.026 ± 0.006°
• γ: 103.892 ± 0.006°
• Cell volume: 821.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1323
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes