Information card for entry 1567395

Structure parameters

• Formula: C25 H23 Cl O2 S
• Calculated formula: C25 H23 Cl O2 S
• SMILES: Clc1ccc(cc1)C1=C(c2ccc(cc2)C(C)(C)C)c2ccc(cc2S1(=O)=O)C
• Title of publication: Electrochemically-promoted synthesis of benzo[b]thiophene-1,1-dioxides via strained quaternary spirocyclization
• Authors of publication: Li, Rui-Tao; Yuan, Da-Fu; Ping, Meng-Qi; Zhu, Yu-Yi; Ni, Shao-Fei; Li, Ming; Wen, Li-Rong; Zhang, Lin-Bao
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.2866 ± 0.0003 Å
• b: 10.4269 ± 0.0003 Å
• c: 11.1292 ± 0.0003 Å
• α: 87.053 ± 0.002°
• β: 81.996 ± 0.002°
• γ: 86.1 ± 0.002°
• Cell volume: 1063.72 ± 0.05 ų
• Cell temperature: 170.01 ± 0.1 K
• Ambient diffraction temperature: 170.01 ± 0.1 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: 0.0351
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No