Information card for entry 2203790

Structure parameters

• Formula: C5 H6 N2 O5
• Calculated formula: C5 H6 N2 O5
• SMILES: O=C(O)C1C(=O)NC(=O)NC=1.O
• Title of publication: 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid monohydrate
• Authors of publication: Law, Ga-Lai; Szeto, Lap; Wong, Wing-Tak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1072 - o1074
• a: 7.876 ± 0.002 Å
• b: 20.352 ± 0.004 Å
• c: 8.664 ± 0.002 Å
• α: 90°
• β: 101.87 ± 0.01°
• γ: 90°
• Cell volume: 1359.1 ± 0.5 ų
• Cell temperature: 298 ± 1 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 significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes