Information card for entry 4031910

Structure parameters

• Formula: C18 H16 N2 O3 S
• Calculated formula: C18 H16 N2 O3 S
• SMILES: S(=O)(=O)(c1c2cccnc2c(NC(=O)CC)cc1)c1ccccc1
• Title of publication: Copper-Catalyzed Regioselective C-H Sulfonylation of 8-Aminoquinolines.
• Authors of publication: Wei, Jun; Jiang, Jingxing; Xiao, Xinsheng; Lin, Dongen; Deng, Yuanfu; Ke, Zhuofeng; Jiang, Huanfeng; Zeng, Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 946 - 955
• a: 7.5963 ± 0.0002 Å
• b: 18.1171 ± 0.0006 Å
• c: 11.602 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.7 ± 0.08 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No