Information card for entry 4135252

Structure parameters

• Formula: C16 H28 B Br O2
• Calculated formula: C16 H28 B Br O2
• SMILES: B1(C2(CC(Br)C2)C2CCCCC2)OC(C(C)(C)O1)(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: 9.3543 ± 0.0002 Å
• b: 9.4109 ± 0.0002 Å
• c: 11.0915 ± 0.0003 Å
• α: 88.4588 ± 0.0014°
• β: 70.3721 ± 0.0013°
• γ: 70.9637 ± 0.0013°
• Cell volume: 865.63 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No