Information card for entry 2241823

Structure parameters

• Common name: Dihydropyrimidine
• Chemical name: Methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate
• Formula: C13 H16 N2 O5
• Calculated formula: C13 H16 N2 O5
• SMILES: C1(=O)NC(=C(C(c2ccc(cc2)O)N1)C(=O)OC)C.O
• Title of publication: Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate
• Authors of publication: Bairagi, Keshab M.; Venugopala, Katharigatta N.; Mondal, Pradip Kumar; Odhav, Bharti; Nayak, Susanta K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1335 - 1338
• a: 10.7527 ± 0.0006 Å
• b: 11.6731 ± 0.0006 Å
• c: 12.4456 ± 0.0007 Å
• α: 98.236 ± 0.002°
• β: 112.374 ± 0.001°
• γ: 108.944 ± 0.002°
• Cell volume: 1301.16 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes