Information card for entry 2218458

Structure parameters

• Common name: 3-deazauracil
• Chemical name: 4-hydroxy-2-pyridone
• Formula: C5 H5 N O2
• Calculated formula: C5 H5 N O2
• SMILES: O=c1[nH]ccc(O)c1
• Title of publication: Redetermination of 3-deazauracil
• Authors of publication: Portalone, Gustavo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1107 - o1108
• a: 5.3393 ± 0.0001 Å
• b: 8.6454 ± 0.0001 Å
• c: 11.2652 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 520.006 ± 0.015 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes