Information card for entry 4130113

Structure parameters

• Formula: C33 H42 B F N2 O
• Calculated formula: C33 H42 B F N2 O
• SMILES: B1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)OCc1ccc(cc1)F
• 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: 11.941 ± 0.005 Å
• b: 13.3 ± 0.005 Å
• c: 18.914 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3004 ± 2 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1074
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No