Information card for entry 4033119

Structure parameters

• Formula: C12 H12 B N O
• Calculated formula: C12 H12 B N O
• SMILES: O=C1C2B3N(C=CC=2)C=CC=C3CC1C
• Title of publication: Friedel-Crafts Acylation Reactions of BN-Substituted Arenes.
• Authors of publication: Zhang, Ying; Sun, Feiye; Dan, Wenyan; Fang, Xiangdong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12877 - 12887
• a: 13.9639 ± 0.0018 Å
• b: 9.1183 ± 0.0011 Å
• c: 16.431 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No