Information card for entry 2238180

Structure parameters

• Chemical name: 3-Acetyl-2,4-dimethylquinolin-1-ium chloride
• Formula: C13 H14 Cl N O
• Calculated formula: C13 H14 Cl N O
• SMILES: [Cl-].O=C(c1c(c2c([nH+]c1C)cccc2)C)C
• Title of publication: 3-Acetyl-2,4-dimethylquinolin-1-ium chloride
• Authors of publication: Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1142
• a: 12.8221 ± 0.0006 Å
• b: 10.7281 ± 0.0004 Å
• c: 16.3785 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2252.97 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes