Information card for entry 4124606

Structure parameters

• Formula: C14 H20 O3 S
• Calculated formula: C14 H20 O3 S
• SMILES: S(=O)(=O)(C)c1ccc(cc1)[C@](O)(C)C(C=C)(C)C
• Title of publication: Synthesis of Adjacent Quaternary Stereocenters by Catalytic Asymmetric Allylboration.
• Authors of publication: Alam, Rauful; Vollgraff, Tobias; Eriksson, Lars; Szabó, Kálmán J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 35
• Pages of publication: 11262 - 11265
• a: 10.6952 ± 0.0005 Å
• b: 6.1486 ± 0.0004 Å
• c: 11.1379 ± 0.0006 Å
• α: 90°
• β: 101.24 ± 0.005°
• γ: 90°
• Cell volume: 718.39 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No