Information card for entry 2016480

Structure parameters

• Chemical name: 2-cyano-<i>N</i>-[6-methoxy-2-(methylsulfanyl)pyrimidin-4-yl]acetamide
• Formula: C9 H10 N4 O2 S
• Calculated formula: C9 H10 N4 O2 S
• SMILES: S(c1nc(NC(=O)CC#N)cc(OC)n1)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: 17.106 ± 0.003 Å
• b: 11.8218 ± 0.0013 Å
• c: 13.7187 ± 0.0019 Å
• α: 90°
• β: 127.836 ± 0.008°
• γ: 90°
• Cell volume: 2191 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes