Information card for entry 2015208

Structure parameters

• Common name: violuric acid methanol solvate
• Chemical name: pyrimidine-2,4,5,6(1H,3H)-tetrone 5-oxime methanol solvate
• Formula: C5 H7 N3 O5
• Calculated formula: C5 H7 N3 O5
• SMILES: ON=C1C(=O)NC(=O)NC1=O.OC
• Title of publication: Hydrogen-bonding and carbonyl–carbonyl interactions in violuric acid methanol solvate
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o718 - o721
• a: 4.965 ± 0.0009 Å
• b: 8.621 ± 0.0017 Å
• c: 10.261 ± 0.0017 Å
• α: 100.474 ± 0.002°
• β: 102.939 ± 0.002°
• γ: 99.823 ± 0.002°
• Cell volume: 410.56 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.6751 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes