Information card for entry 2231563

Structure parameters

• Chemical name: 2,4-Dioxo-1-(prop-2-ynyl)-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• Formula: C8 H6 N2 O3
• Calculated formula: C8 H6 N2 O3
• SMILES: C1(=O)C(=CN(C(=O)N1)CC#C)C=O
• Title of publication: 2,4-Dioxo-1-(prop-2-ynyl)-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• Authors of publication: He, Yan; Cui, Liang-Yan; Zhang, Xin-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2350
• a: 5.1756 ± 0.0007 Å
• b: 8.4877 ± 0.0012 Å
• c: 18.565 ± 0.003 Å
• α: 90°
• β: 90.611 ± 0.002°
• γ: 90°
• Cell volume: 815.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes