Information card for entry 4102813

Structure parameters

• Formula: C22 H29 B O4
• Calculated formula: C22 H29 B O4
• SMILES: B1(OC(C(O1)(C)C)(C)C)[C@@](c1ccc2ccccc2c1)(CC(=O)OCC)C
• Title of publication: Enantioselective Synthesis of Boron-Substituted Quaternary Carbons by NHC-Cu-Catalyzed Boronate Conjugate Additions to Unsaturated Carboxylic Esters, Ketones, or Thioesters
• Authors of publication: Jeannette M. O'Brien; Kang-sang Lee; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10630 - 10633
• a: 6.2174 ± 0.0003 Å
• b: 9.1621 ± 0.0005 Å
• c: 10.3772 ± 0.0006 Å
• α: 68.885 ± 0.002°
• β: 72.909 ± 0.001°
• γ: 71.408 ± 0.002°
• Cell volume: 511.84 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No