Information card for entry 4133272

Structure parameters

• Formula: C25 H23 B F4 N2 O
• Calculated formula: C25 H23 B F4 N2 O
• SMILES: N1(Cc2ccccc2)C[C@]2(C)C(=[N+](C)c3ccccc23)c2c(C1=O)cccc2.[B](F)(F)(F)[F-]
• Title of publication: Palladium-Catalyzed Enantioselective Intramolecular Dearomative Heck Reaction.
• Authors of publication: Li, Xiang; Zhou, Bo; Yang, Run-Ze; Yang, Fu-Ming; Liang, Ren-Xiao; Liu, Ren-Rong; Jia, Yi-Xia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13945 - 13951
• a: 7.4991 ± 0.0003 Å
• b: 16.1174 ± 0.0006 Å
• c: 9.0582 ± 0.0004 Å
• α: 90°
• β: 96.884 ± 0.004°
• γ: 90°
• Cell volume: 1086.94 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No