Information card for entry 7153646

Structure parameters

• Formula: C16 H16 I N O2 S
• Calculated formula: C16 H16 I N O2 S
• SMILES: Ic1cc2c3c(S(=O)(=O)N(c2cc1C)CC)ccc(c3)C
• 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: 12.46 ± 0.005 Å
• b: 7.632 ± 0.003 Å
• c: 17.002 ± 0.006 Å
• α: 90°
• β: 91.153 ± 0.006°
• γ: 90°
• Cell volume: 1616.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No