Information card for entry 2218557

Structure parameters

• Chemical name: Ethyl 6-ethoxycarbonylmethyl-4-(2-hydroxyphenyl)-2-oxo-1,2,3,4- tetrahydropyrimidine-5-carboxylate
• Formula: C17 H20 N2 O6
• Calculated formula: C17 H20 N2 O6
• SMILES: N1C(=O)NC(C(=C1CC(=O)OCC)C(=O)OCC)c1ccccc1O
• Title of publication: Ethyl 6-ethoxycarbonylmethyl-4-(2-hydroxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Kettmann, Viktor; Světlík, Jan; Veizerová, Lucia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1092
• a: 8.783 ± 0.002 Å
• b: 9.336 ± 0.003 Å
• c: 11.415 ± 0.004 Å
• α: 71.47 ± 0.04°
• β: 82.78 ± 0.05°
• γ: 75.05 ± 0.04°
• Cell volume: 856.5 ± 0.5 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: 0.0711
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes