Information card for entry 1518635

Structure parameters

• Formula: C26 H29 B F4 N2 O2
• Calculated formula: C26 H29 B F4 N2 O2
• SMILES: O=C(N[C@@H](c1ccccc1)C)[C@]1(C[C@H](CC1)c1c[nH+]c(OC)cc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Enantioselective Desymmetrization via Carbonyl-Directed Catalytic Asymmetric Hydroboration and Suzuki-Miyaura Cross-Coupling.
• Authors of publication: Hoang, Gia L.; Yang, Zhao-Di; Smith, Sean M.; Pal, Rhitankar; Miska, Judy L.; Pérez, Damaris E; Pelter, Libbie S. W.; Zeng, Xiao Cheng; Takacs, James M.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 940 - 943
• a: 8.447 ± 0.0004 Å
• b: 16.3195 ± 0.0008 Å
• c: 17.2927 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2383.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No