Information card for entry 4103549

Structure parameters

• Formula: C12 H17 B N2 O
• Calculated formula: C12 H17 B N2 O
• SMILES: N12B(N(C=C2C(=O)C)C(C)(C)C)C=CC=C1
• Title of publication: Electrophilic Aromatic Substitution of a BN Indole
• Authors of publication: Eric R. Abbey; Lev N. Zakharov; Shih-Yuan Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16340 - 16342
• a: 7.961 ± 0.002 Å
• b: 8.703 ± 0.003 Å
• c: 9.587 ± 0.003 Å
• α: 80.769 ± 0.005°
• β: 75.052 ± 0.005°
• γ: 68.094 ± 0.004°
• Cell volume: 593.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No