Information card for entry 4104469

Structure parameters

• Formula: C19 H26 B Br O4
• Calculated formula: C19 H26 B Br O4
• SMILES: Brc1ccc([C@H](O)[C@H]2C(=O)CCC[C@H]2B2OC(C(O2)(C)C)(C)C)cc1.Brc1ccc([C@@H](O)[C@@H]2C(=O)CCC[C@@H]2B2OC(C(O2)(C)C)(C)C)cc1
• Title of publication: Efficient C-B Bond Formation Promoted by N-Heterocyclic Carbenes: Synthesis of Tertiary and Quaternary B-Substituted Carbons through Metal-Free Catalytic Boron Conjugate Additions to Cyclic and Acyclic α,β-Unsaturated Carbonyls
• Authors of publication: Kang-sang Lee; Adil R. Zhugralin; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7253 - 7255
• a: 12.509 ± 0.003 Å
• b: 32.442 ± 0.007 Å
• c: 9.963 ± 0.002 Å
• α: 90°
• β: 108.603 ± 0.003°
• γ: 90°
• Cell volume: 3831.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No