Information card for entry 2209353

Structure parameters

• Chemical name: Quinolin-8-yl 2,5-dichlorobenzenesulfonate
• Formula: C15 H9 Cl2 N O3 S
• Calculated formula: C15 H9 Cl2 N O3 S
• SMILES: c1(cccc2cccnc12)OS(=O)(=O)c1cc(ccc1Cl)Cl
• Title of publication: Quinolin-8-yl 2,5-dichlorobenzenesulfonate
• Authors of publication: Silva, Luiz Everson da; Andrighetti-Fröhner, Carla Regina; Nunes, Ricardo José; Simões, Cláudia Maria Oliviera; Foro, Sabine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2104 - o2105
• a: 7.842 ± 0.001 Å
• b: 25.536 ± 0.003 Å
• c: 7.642 ± 0.001 Å
• α: 90°
• β: 107.87 ± 0.01°
• γ: 90°
• Cell volume: 1456.5 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• 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: 0.051
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes