Information card for entry 7115532

Structure parameters

• Common name: ARL628_RX
• Formula: C27 H33 B O6 S2
• Calculated formula: C27 H33 B O6 S2
• SMILES: B1(/C(=C2\C(C=C)CC(C2)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C)OC(C(C)(C)O1)(C)C
• Title of publication: Ligand-controlled divergent formation of alkenyl- or allylboronates catalyzed by Pd, and synthetic applications
• Authors of publication: Alicia Martos-Redruejo; Ruth Lopez-Duran; Elena Bunuel; Diego J. Cardenas
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10094
• a: 8.1024 ± 0.0002 Å
• b: 13.4762 ± 0.0003 Å
• c: 25.6608 ± 0.0005 Å
• α: 90°
• β: 96.518 ± 0.001°
• γ: 90°
• Cell volume: 2783.78 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No