Information card for entry 2017843

Structure parameters

• Chemical name: 10-Benzyl-4-oxo-2,3,4,10-tetrahydropyrimido[4,5-<i>b</i>]quinolin-2-iminium chloride sesquihydrate
• Formula: C18 H18 Cl N4 O2.5
• Calculated formula: C18 H17 Cl N4 O2.5
• Title of publication: 10-Benzyl-4-oxo-2,3,4,10-tetrahydropyrimido[4,5-<i>b</i>]quinolin-2-iminium chloride sesquihydrate: a polarized electronic structure within a complex hydrogen-bonded sheet structure
• Authors of publication: Trilleras, Jorge; López, Luis G.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o469 - o472
• a: 18.8725 ± 0.001 Å
• b: 18.4777 ± 0.0008 Å
• c: 13.417 ± 0.002 Å
• α: 90°
• β: 134.307 ± 0.007°
• γ: 90°
• Cell volume: 3348.2 ± 0.7 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: 0.0745
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes