Information card for entry 2016262

Structure parameters

• Common name: 5-Formyluracil
• Chemical name: 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• Formula: C5 H4 N2 O3
• Calculated formula: C5 H4 N2 O3
• SMILES: O=C1NC=C(C(=O)N1)C=O
• Title of publication: An unusual <i>syn</i> conformation of 5-formyluracil stabilized by supramolecular interactions
• Authors of publication: Gustavo Portalone; Marcello Colapietro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o650 - o654
• a: 6.284 ± 0.0005 Å
• b: 6.705 ± 0.0006 Å
• c: 12.8302 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 540.59 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes