Information card for entry 7216064

Structure parameters

• Common name: 3-Oxauracil monohydrate
• Chemical name: 3-Oxauracil monohydrate
• Formula: C4 H5 N O4
• Calculated formula: C4 H5 N O4
• SMILES: C1(=O)NC=CC(=O)O1.O
• Title of publication: Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil—an informal blind test
• Authors of publication: Copley, Royston C. B.; Deprez, Lucie S.; Lewis, Thomas C.; Price, Sarah L.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 69
• Pages of publication: 421
• a: 14.4737 ± 0.0003 Å
• b: 6.003 ± 0.0001 Å
• c: 6.3626 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 552.818 ± 0.017 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No