Information card for entry 4120421

Structure parameters

• Formula: C12 H12 B N O2
• Calculated formula: C12 H12 B N O2
• SMILES: O(B1C=CC=CN1)C(=O)Cc1ccccc1
• Title of publication: Protecting Group-Free Synthesis of 1,2-Azaborines: A Simple Approach to the Construction of BN-Benzenoids
• Authors of publication: Eric R. Abbey; Ashley N. Lamm; Andrew W. Baggett; Lev N. Zakharov; Shih-Yuan Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12908 - 12913
• a: 17.083 ± 0.002 Å
• b: 18.098 ± 0.003 Å
• c: 7.4267 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2296.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No