Information card for entry 7160015

Structure parameters

• Formula: C31 H25 Cl3 F3 N O3 S
• Calculated formula: C31 H25 Cl3 F3 N O3 S
• Title of publication: Synthesis of 3-sulfonylisoindolin-1-ones from olefinic amides and sodium sulfinates <i>via</i> electrooxidative tandem cyclization.
• Authors of publication: Wang, Xuecheng; Zhao, Ziyue; Guo, Jiajie; Wang, Jijin; Zhao, Jincan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 29
• Pages of publication: 5897 - 5901
• a: 14.756 ± 0.007 Å
• b: 13.906 ± 0.007 Å
• c: 15.357 ± 0.008 Å
• α: 90°
• β: 98.02 ± 0.017°
• γ: 90°
• Cell volume: 3120 ± 3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 7
• 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: 0.1814
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2367
• Weighted residual factors for all reflections included in the refinement: 0.2895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No