Information card for entry 4118019

Structure parameters

• Formula: C22 H20 Cl2 O3 S
• Calculated formula: C22 H20 Cl2 O3 S
• SMILES: S(=O)(=O)(Oc1c(cccc1C)C)C[C@@H](c1ccc(c(c1)Cl)Cl)c1ccccc1
• Title of publication: Effect of Chiral Diene Ligands in Rhodium-Catalyzed Asymmetric Addition of Arylboronic Acids to α,β-Unsaturated Sulfonyl Compounds
• Authors of publication: Takahiro Nishimura; Yuka Takiguchi; Tamio Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9086 - 9089
• a: 9.8331 ± 0.0003 Å
• b: 12.3566 ± 0.0004 Å
• c: 16.8282 ± 0.0006 Å
• α: 90°
• β: 93.653 ± 0.002°
• γ: 90°
• Cell volume: 2040.53 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1778
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No