Information card for entry 4033113

Structure parameters

• Formula: C17 H23 B N2 O
• Calculated formula: C17 H23 B N2 O
• SMILES: O=C(N(C)C)C1=CN(B(C=C1)c1c(cc(cc1C)C)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: 7.6038 ± 0.0005 Å
• b: 16.0985 ± 0.001 Å
• c: 13.4899 ± 0.0009 Å
• α: 90°
• β: 93.173 ± 0.002°
• γ: 90°
• Cell volume: 1648.76 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1194
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No