Information card for entry 7104977

Structure parameters

• Formula: C22 H18 Br F O4 S2
• Calculated formula: C22 H18 Br F O4 S2
• SMILES: Brc1ccc([C@@H](C(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)F)C=C)cc1
• Title of publication: Iridium-catalyzed regio- and enantioselective allylic alkylation of fluorobis(phenylsulfonyl)methane.
• Authors of publication: Liu, Wen-Bo; Zheng, Sheng-Cai; He, Hu; Zhao, Xiao-Ming; Dai, Li-Xin; You, Shu-Li
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 43
• Pages of publication: 6604 - 6606
• a: 6.7803 ± 0.001 Å
• b: 13.3388 ± 0.0018 Å
• c: 23.631 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2137.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0911
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No