Information card for entry 1566426

Structure parameters

• Formula: C21 H17 F3 O3 S2
• Calculated formula: C21 H17 F3 O3 S2
• Title of publication: Torsional Strain Inversed Chemoselectivity in Pd-Catalyzed Atroposelective Carboxylation Reaction of Dibenzothiophenium
• Authors of publication: Zhang, Qiu-Chi; Xue, Xiaoping; Hong, Biqiong; Gu, Zhenhua
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.8793 ± 0.0002 Å
• b: 13.4651 ± 0.0003 Å
• c: 16.2393 ± 0.0003 Å
• α: 90°
• β: 94.659 ± 0.002°
• γ: 90°
• Cell volume: 1935.17 ± 0.07 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No