Information card for entry 2224666

Structure parameters

• Chemical name: (2<i>S</i>,4<i>S</i>)-3-Acryloyl-6-oxo-2-phenylperhydropyrimidine-4-carboxylic acid
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: O=C1N[C@@H](N([C@@H](C1)C(=O)O)C(=O)C=C)c1ccccc1
• Title of publication: (2<i>S</i>,4<i>S</i>)-3-Acryloyl-6-oxo-2-phenylperhydropyrimidine-4-carboxylic acid
• Authors of publication: Kundu, Sandip K.; Mahindaratne, Mathew P. D.; Quinõnes, Brian; Negrete, George R.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o3
• a: 10.573 ± 0.005 Å
• b: 10.67 ± 0.007 Å
• c: 11.612 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1310 ± 1.2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes