Information card for entry 4104467

Structure parameters

• Formula: C16 H25 B O4
• Calculated formula: C16 H25 B O4
• SMILES: O=C1CC[C@@]2(CC(=O)CC[C@]12C)B1OC(C(O1)(C)C)(C)C
• 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: 7.4202 ± 0.0008 Å
• b: 10.7636 ± 0.0011 Å
• c: 19.946 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1593 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No