Information card for entry 4033114

Structure parameters

• Formula: C16 H19 B I N O
• Calculated formula: C16 H19 B I N O
• SMILES: IC1B(N(C=C(C=1)C(=O)C)C)c1c(cc(cc1C)C)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: 13.233 ± 0.006 Å
• b: 7.758 ± 0.003 Å
• c: 16.663 ± 0.007 Å
• α: 90°
• β: 105.564 ± 0.011°
• γ: 90°
• Cell volume: 1647.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No