Information card for entry 4133484

Structure parameters

• Chemical name: 2-((1S,2S)-1-(2,6-dimethylphenyl)-4-phenyl-2-(phenylthio)butyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Formula: C30 H37 B O2 S
• Calculated formula: C30 H37 B O2 S
• SMILES: S([C@@H](CCc1ccccc1)[C@H](c1c(C)cccc1C)B1OC(C)(C)C(O1)(C)C)c1ccccc1
• Title of publication: Enantioselective, Lewis Base-Catalyzed Carbosulfenylation of Alkenylboronates by 1,2-Boronate Migration.
• Authors of publication: Tao, Zhonglin; Robb, Kevin A.; Panger, Jesse L.; Denmark, Scott E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 46
• Pages of publication: 15621 - 15625
• a: 9.52 ± 0.0002 Å
• b: 13.4283 ± 0.0004 Å
• c: 20.6016 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2633.66 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0408
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No