Information card for entry 4133408

Structure parameters

• Formula: C24 H15 Br2 I O3 S
• Calculated formula: C24 H15 Br2 I O3 S
• SMILES: IC(=C(\S(=O)(=O)c1ccc(Br)cc1)c1c2ccccc2ccc1O)\c1c(Br)cccc1
• Title of publication: Enantioselective Construction of Vicinal Diaxial Styrenes and Multiaxis System via Organocatalysis.
• Authors of publication: Tan, Yu; Jia, Shiqi; Hu, Fangli; Liu, Yidong; Peng, Lei; Li, Dongmei; Yan, Hailong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 49
• Pages of publication: 16893 - 16898
• a: 9.5781 ± 0.0003 Å
• b: 12.2304 ± 0.0004 Å
• c: 23.1878 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2716.31 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No