Information card for entry 2223417

Structure parameters

• Chemical name: Ethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate
• Formula: C14 H18 N2 O5
• Calculated formula: C14 H18 N2 O5
• SMILES: O=C1NC(c2ccc(O)cc2)C(=C(N1)C)C(=O)OCC.O
• Title of publication: Ethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate
• Authors of publication: Nayak, Susanta K.; Venugopala, K. N.; Chopra, Deepak; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2502
• a: 5.6859 ± 0.0002 Å
• b: 10.719 ± 0.0005 Å
• c: 12.198 ± 0.0005 Å
• α: 85.267 ± 0.003°
• β: 83.99 ± 0.003°
• γ: 74.936 ± 0.004°
• Cell volume: 712.76 ± 0.05 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes