Information card for entry 2224465

Structure parameters

• Chemical name: 3-Acetyl-6-chloro-2-methyl-4-phenylquinolinium hydrogen sulfate
• Formula: C18 H16 Cl N O5 S
• Calculated formula: C18 H16 Cl N O5 S
• SMILES: Clc1cc2c([nH+]c(c(c2c2ccccc2)C(=O)C)C)cc1.S(=O)(=O)(O)[O-]
• Title of publication: 3-Acetyl-6-chloro-2-methyl-4-phenylquinolinium hydrogen sulfate
• Authors of publication: Loh, Wan-Sin; Fun, Hoong-Kun; Sarveswari, S.; Vijayakumar, V.; Reddy, B. Palakshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3144 - o3145
• a: 7.3912 ± 0.0001 Å
• b: 8.8547 ± 0.0001 Å
• c: 13.3413 ± 0.0002 Å
• α: 92.485 ± 0.001°
• β: 91.889 ± 0.001°
• γ: 99.539 ± 0.001°
• Cell volume: 859.55 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes