Information card for entry 2217954

Structure parameters

• Common name: orotic acid monohydrate, vitamin B~13~
• Chemical name: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid monohydrate
• Formula: C5 H6 N2 O5
• Calculated formula: C5 H6 N2 O5
• SMILES: O=C1NC(=CC(=O)N1)C(=O)O.O
• Title of publication: Redetermination of orotic acid monohydrate
• Authors of publication: Portalone, Gustavo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o656
• a: 5.89854 ± 0.00014 Å
• b: 6.92921 ± 0.00015 Å
• c: 9.5916 ± 0.00018 Å
• α: 74.6778 ± 0.0012°
• β: 72.3232 ± 0.0016°
• γ: 68.447 ± 0.002°
• Cell volume: 342.206 ± 0.014 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes