Information card for entry 4129292

Structure parameters

• Formula: C10 H11 Br O2 S
• Calculated formula: C10 H11 Br O2 S
• SMILES: Brc1ccc([C@@H]2CS(=O)(=O)CC2)cc1
• Title of publication: Rhodium-catalyzed asymmetric arylation of allyl sulfones under the conditions of isomerization into alkenyl sulfones.
• Authors of publication: Lim, Kelvin Meng-Hui; Hayashi, Tamio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 9
• Pages of publication: 3201 - 3204
• a: 8.385 ± 0.0009 Å
• b: 5.7634 ± 0.0006 Å
• c: 11.4508 ± 0.0011 Å
• α: 90°
• β: 104.014 ± 0.003°
• γ: 90°
• Cell volume: 536.9 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.463
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No