Information card for entry 2016481

Structure parameters

• Chemical name: 2-cyano-<i>N</i>-[6-chloro-2-(methylsulfanyl)pyrimidin-4-yl]acetamide
• Formula: C8 H7 Cl N4 O S
• Calculated formula: C8 H7 Cl N4 O S
• SMILES: Clc1nc(SC)nc(NC(=O)CC#N)c1
• 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: 12.8655 ± 0.0007 Å
• b: 8.439 ± 0.0002 Å
• c: 9.9327 ± 0.0015 Å
• α: 90°
• β: 108.827 ± 0.013°
• γ: 90°
• Cell volume: 1020.71 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes