Information card for entry 4118020

Structure parameters

• Formula: C14 H12 O3 S
• Calculated formula: C14 H12 O3 S
• SMILES: O1c2c([C@H](CS1(=O)=O)c1ccccc1)cccc2
• 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: 9.1879 ± 0.0002 Å
• b: 9.3561 ± 0.0002 Å
• c: 28.4317 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2444.07 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No