Information card for entry 2017468

Structure parameters

• Chemical name: 2-cyano-<i>N</i>-(2,6-dimethoxypyrimidin-4-yl)-3-[4- (dimethylamino)phenyl]acrylamide
• Formula: C18 H19 N5 O3
• Calculated formula: C18 H19 N5 O3
• SMILES: n1c(nc(cc1OC)NC(=O)C(=C\c1ccc(cc1)N(C)C)\C#N)OC
• Title of publication: 2-Cyano-<i>N</i>-(2,6-dimethoxypyrimidin-4-yl)-3-[4-(dimethylamino)phenyl]acrylamide and dimethylammonium 6-cyano-1,3-dimethyl-2,4,5-trioxo-1,2,3,4,5,8-hexahydropyrido[2,3-<i>d</i>]pyrimidin-8-ide: a π-stacked dimer and a hydrogen-bonded ribbon containing three types of ring
• Authors of publication: Quiroga, Jairo; Gálvez, Jaime; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o39 - o43
• a: 7.9772 ± 0.0002 Å
• b: 10.0023 ± 0.0004 Å
• c: 10.8409 ± 0.0005 Å
• α: 93.693 ± 0.002°
• β: 93.562 ± 0.003°
• γ: 99.196 ± 0.002°
• Cell volume: 849.8 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes