Information card for entry 2016478

Structure parameters

• Chemical name: 2-[6-amino-3-methyl-2-(methylsulfanyl)-4-oxo-3,4-dihydropyrimidin- 5-ylcarbonyl]acetonitrile
• Formula: C9 H10 N4 O2 S
• Calculated formula: C9 H10 N4 O2 S
• SMILES: S(c1nc(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: 6.6449 ± 0.0003 Å
• b: 8.7262 ± 0.0003 Å
• c: 9.4092 ± 0.0002 Å
• α: 76.39 ± 0.003°
• β: 81.079 ± 0.002°
• γ: 82.654 ± 0.004°
• Cell volume: 521.48 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes