Information card for entry 4130104

Structure parameters

• Formula: C33 H45 B N2 O
• Calculated formula: C33 H45 B N2 O
• SMILES: B1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)OCc1ccccc1
• 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: 14.976 ± 0.005 Å
• b: 12.583 ± 0.005 Å
• c: 16.265 ± 0.006 Å
• α: 90°
• β: 91.2967 ± 0.0018°
• γ: 90°
• Cell volume: 3064 ± 2 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 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: 0.1102
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No