Information card for entry 4129332

Structure parameters

• Formula: C23 H19 Br O3 S
• Calculated formula: C23 H19 Br O3 S
• SMILES: Brc1ccc(S(=O)(=O)OC[C@H]2c3ccccc3C=C[C@@H]2c2ccccc2)cc1
• Title of publication: Enantioselective synthesis of 1,2-dihydronaphthalene-1-carbaldehydes by addition of boronates to isochromene acetals catalyzed by tartaric acid.
• Authors of publication: Luan, Yi; Barbato, Keith S.; Moquist, Philip N.; Kodama, Tomohiro; Schaus, Scott E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 9
• Pages of publication: 3233 - 3236
• a: 13.2436 ± 0.0014 Å
• b: 9.5398 ± 0.0011 Å
• c: 16.2198 ± 0.0018 Å
• α: 90°
• β: 93.458 ± 0.005°
• γ: 90°
• Cell volume: 2045.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No