Information card for entry 7216065

Structure parameters

• Common name: 5-hydroxy-2,4(1H,3H)pyrimidinedione
• Chemical name: 5-hydroxy-2,4(1H,3H)pyrimidinedione
• Formula: C4 H4 N2 O3
• Calculated formula: C4 H4 N2 O3
• SMILES: N1C(=O)NC(=O)C(=C1)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: 4.6195 ± 0.0001 Å
• b: 7.0493 ± 0.0001 Å
• c: 7.3452 ± 0.0002 Å
• α: 88.169 ± 0.001°
• β: 81.504 ± 0.001°
• γ: 86.245 ± 0.001°
• Cell volume: 235.998 ± 0.009 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: 0.0463
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No