Information card for entry 2227037

Structure parameters

• Chemical name: 3-Acetyl-2-methyl-4-phenylquinolin-1-ium chloride
• Formula: C18 H16 Cl N O
• Calculated formula: C18 H16 Cl N O
• SMILES: [Cl-].O=C(C)c1c([nH+]c2ccccc2c1c1ccccc1)C
• Title of publication: 3-Acetyl-2-methyl-4-phenylquinolin-1-ium chloride
• Authors of publication: Kiran, K.; Sarveswari, S.; Vijayakumar, V.; Tan, Kang Wai; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2001
• a: 9.5046 ± 0.0008 Å
• b: 8.5787 ± 0.0008 Å
• c: 18.2538 ± 0.0016 Å
• α: 90°
• β: 94.282 ± 0.001°
• γ: 90°
• Cell volume: 1484.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.039
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes