Information card for entry 1567394

Structure parameters

• Formula: C21 H16 O2 S
• Calculated formula: C21 H16 O2 S
• SMILES: S1(=O)(=O)c2cc(ccc2C(=C1c1ccccc1)c1ccccc1)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: 8.7021 ± 0.0002 Å
• b: 10.4858 ± 0.0002 Å
• c: 18.6175 ± 0.0004 Å
• α: 90°
• β: 94.841 ± 0.002°
• γ: 90°
• Cell volume: 1692.76 ± 0.06 ų
• Cell temperature: 170.01 ± 0.1 K
• Ambient diffraction temperature: 170.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No