Information card for entry 4124407

Structure parameters

• Formula: C27 H33 B O6
• Calculated formula: C27 H33 B O6
• SMILES: B1(OC(C(O1)(C)C)(C)C)[C@H]1CCCC(=O)[C@@]1(O)[C@@H]1OOC(C1)(c1ccccc1)c1ccccc1.B1(OC(C(O1)(C)C)(C)C)[C@@H]1CCCC(=O)[C@]1(O)[C@H]1OOC(C1)(c1ccccc1)c1ccccc1
• Title of publication: Mechanism of NHC-Catalyzed Conjugate Additions of Diboron and Borosilane Reagents to α,β-Unsaturated Carbonyl Compounds.
• Authors of publication: Wu, Hao; Garcia, Jeannette M.; Haeffner, Fredrik; Radomkit, Suttipol; Zhugralin, Adil R.; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150811140748006
• a: 18.8781 ± 0.0009 Å
• b: 12.1056 ± 0.0005 Å
• c: 21.2885 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4865.1 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No