Information card for entry 4033116

Structure parameters

• Formula: C16 H14 B N O
• Calculated formula: C16 H14 B N O
• SMILES: B12C=CC=CN1C=CC=C2C(=O)c1ccc(cc1)C
• 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: 7.764 ± 0.003 Å
• b: 21.061 ± 0.008 Å
• c: 8.476 ± 0.003 Å
• α: 90°
• β: 111.392 ± 0.011°
• γ: 90°
• Cell volume: 1290.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No