Information card for entry 4135257

Structure parameters

• Formula: C26 H33 B O3
• Calculated formula: C26 H33 B O3
• SMILES: O=C(C1CC([C@H](c2ccccc2)CC)(C1)B1OC(C(O1)(C)C)(C)C)c1ccccc1
• Title of publication: Difunctionalization of C-C σ-Bonds Enabled by the Reaction of Bicyclo[1.1.0]butyl Boronate Complexes with Electrophiles: Reaction Development, Scope, and Stereochemical Origins.
• Authors of publication: Bennett, Steven H.; Fawcett, Alexander; Denton, Elliott H.; Biberger, Tobias; Fasano, Valerio; Winter, Nils; Aggarwal, Varinder K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 39
• Pages of publication: 16766 - 16775
• a: 10.0127 ± 0.0003 Å
• b: 11.0765 ± 0.0004 Å
• c: 10.3165 ± 0.0004 Å
• α: 90°
• β: 91.013 ± 0.002°
• γ: 90°
• Cell volume: 1143.98 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No