Information card for entry 1576735

Structure parameters

• Formula: C20 H16 Br F3 O S
• Calculated formula: C20 H16 Br F3 O S
• Title of publication: Chiral Lewis base/Lewis acid/Brønsted acid cooperative catalysis enabled regio- and enantioselective electrophilic sulfenylation/semipinacol rearrangement of allenols.
• Authors of publication: Wei, Zheng-Wei; Cai, Qing-Yun; Yang, Li-Miao; Huo, Yu-Xuan; Li, Ze-Long; Gong, Xue-Qing; Chen, Zhi-Min
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 2802 - 2810
• a: 7.01707 ± 0.00012 Å
• b: 9.66742 ± 0.00017 Å
• c: 27.4191 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1860.03 ± 0.06 ų
• Cell temperature: 99.8 ± 0.9 K
• Ambient diffraction temperature: 99.8 ± 0.9 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No