Information card for entry 2211568

Structure parameters

• Chemical name: 2-Aminoquinolin-4-yl 2,4,6-triisopropylbenzenesulfonate
• Formula: C24 H30 N2 O3 S
• Calculated formula: C24 H30 N2 O3 S
• SMILES: Nc1nc2ccccc2c(c1)OS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: 2-Aminoquinolin-4-yl 2,4,6-triisopropylbenzenesulfonate
• Authors of publication: Silva, Luiz Everson da; Joussef, Antonio Carlos; Rebelo, Ricardo Andrade; Foro, Sabine; Schmidt, Boris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5421 - o5422
• a: 9.431 ± 0.001 Å
• b: 11.015 ± 0.002 Å
• c: 12.312 ± 0.002 Å
• α: 77.61 ± 0.01°
• β: 80.79 ± 0.01°
• γ: 69.11 ± 0.01°
• Cell volume: 1162.2 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes