Information card for entry 2016479

Structure parameters

• Chemical name: 2-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5- ylcarbonyl)acetonitrile
• Formula: C9 H10 N4 O3
• Calculated formula: C9 H10 N4 O3
• SMILES: O=C1N(C(N)=C(C(=O)N1C)C(=O)CC#N)C
• Title of publication: Four products from the cyanoacetylation of pyrimidines: hydrogen-bonded dimers, π-stacked hydrogen-bonded chains and hydrogen-bonded chains of edge-fused rings
• Authors of publication: Trilleras, Jorge; Low, John N.; Cobo, Justo; Marchal, Antonio; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o149 - o154
• a: 22.488 ± 0.003 Å
• b: 5.0709 ± 0.0005 Å
• c: 18.6139 ± 0.0017 Å
• α: 90°
• β: 116.956 ± 0.007°
• γ: 90°
• Cell volume: 1892 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes