Information card for entry 4130109

Structure parameters

• Formula: C36 H49 B N2 O
• Calculated formula: C36 H49 B N2 O
• SMILES: O(B1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(c1ccccc1)CC=C
• Title of publication: A Qualitative Analysis of a "Bora-Brook Rearrangement": The Ambident Reactivity of Boryl-Substituted Alkoxide Including the Carbon-to-Oxygen Migration of a Boryl Group.
• Authors of publication: Kisu, Haruki; Sakaino, Hirotoshi; Ito, Fumihiro; Yamashita, Makoto; Nozaki, Kyoko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3548 - 3552
• a: 15.408 ± 0.003 Å
• b: 11.14 ± 0.002 Å
• c: 18.912 ± 0.004 Å
• α: 90°
• β: 93.473 ± 0.005°
• γ: 90°
• Cell volume: 3240.2 ± 1.1 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for all reflections: 0.171
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.2619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No