Information card for entry 4135253

Structure parameters

• Formula: C23 H33 B O3
• Calculated formula: C23 H33 B O3
• SMILES: O1C(C)(C)C(OB1C1(C2CCCCC2)CC(C1)C(=O)c1ccccc1)(C)C
• 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: 38.7408 ± 0.0009 Å
• b: 6.1921 ± 0.0001 Å
• c: 17.4843 ± 0.0004 Å
• α: 90°
• β: 98.748 ± 0.001°
• γ: 90°
• Cell volume: 4145.46 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No