Information card for entry 7216063

Structure parameters

• Common name: 3-Oxauracil
• Chemical name: 3-Oxauracil
• Formula: C4 H3 N O3
• Calculated formula: C4 H3 N O3
• SMILES: N1C(=O)OC(=O)C=C1
• 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: 7.7407 ± 0.0002 Å
• b: 5.5405 ± 0.0001 Å
• c: 10.4926 ± 0.0002 Å
• α: 90°
• β: 103.643 ± 0.001°
• γ: 90°
• Cell volume: 437.303 ± 0.016 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No