Information card for entry 7153647

Structure parameters

• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 N O2 S
• SMILES: S1(=O)(=O)N(c2c(c3c1ccc(c3)C)ccc(c2)C)CC
• Title of publication: Synthesis of benzosultams via an intramolecular sp2 C-H bond amination reaction of o-arylbenzenesulfonamides under metal-free conditions.
• Authors of publication: Li, Yuewen; Ding, Qiuping; Qiu, Guanyinsheng; Wu, Jie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 149 - 155
• a: 9.396 ± 0.004 Å
• b: 17.34 ± 0.006 Å
• c: 9.934 ± 0.004 Å
• α: 90°
• β: 114.283 ± 0.004°
• γ: 90°
• Cell volume: 1475.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No