Information card for entry 4133409

Structure parameters

• Formula: C39 H32 Cl I O5 S
• Calculated formula: C39 H32 Cl I O5 S
• SMILES: I/C(=C(S(=O)(=O)c1ccccc1)\c1c2c(ccc1O)cccc2)c1c2ccccc2cc(c1c1ccccc1Cl)C.O=C(OCC)C
• 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: 9.1728 ± 0.0004 Å
• b: 20.333 ± 0.0007 Å
• c: 9.8676 ± 0.0003 Å
• α: 90°
• β: 100.761 ± 0.004°
• γ: 90°
• Cell volume: 1808.05 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No