Information card for entry 2016690

Structure parameters

• Chemical name: 10-Ethyl-4-oxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-2-iminium 4-toluenesulfonate
• Formula: C20 H20 N4 O4 S
• Calculated formula: C20 H20 N4 O4 S
• SMILES: O=c1[nH]c(nc2[n+](c3c(cc12)cccc3)CC)N.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: 10-Ethyl-4-oxo-2,3,4,10-tetrahydropyrimido[4,5-<i>b</i>]quinolin-2-iminium 4-toluenesulfonate: a polarized electronic structure in the cation and a hydrogen-bonded sheet structure
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o382 - o384
• a: 9.0213 ± 0.0007 Å
• b: 20.288 ± 0.0018 Å
• c: 10.3932 ± 0.0006 Å
• α: 90°
• β: 90.245 ± 0.005°
• γ: 90°
• Cell volume: 1902.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes