Information card for entry 4104468

Structure parameters

• Formula: C19 H27 B O4
• Calculated formula: C19 H27 B O4
• SMILES: O=C1CCC[C@H](B2OC(C(O2)(C)C)(C)C)[C@@H]1[C@H](O)c1ccccc1.O=C1CCC[C@@H](B2OC(C(O2)(C)C)(C)C)[C@H]1[C@@H](O)c1ccccc1
• 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: 5.9436 ± 0.0008 Å
• b: 16.888 ± 0.002 Å
• c: 17.475 ± 0.002 Å
• α: 90°
• β: 93.841 ± 0.002°
• γ: 90°
• Cell volume: 1750.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No