Information card for entry 4518342

Structure parameters

• Formula: C18 H15 B Br2 F3 K O2
• Calculated formula: C18 H15 B Br2 F3 K O2
• Title of publication: Catalytic Enantioselective Synthesis of a cis-β-Boronyl Cyclobutylcarboxyester Scaffold and Its Highly Diastereoselective Nickel/Photoredox Dual-Catalyzed Csp3‒Csp2 Cross-Coupling to Access Elusive trans-β-Aryl/Heteroaryl Cyclobutylcarboxyesters
• Authors of publication: Nguyen, Kevin; Clement, Helen A.; Bernier, Louise; Coe, Jotham W.; Farrell, William; Helal, Christopher J.; Reese, Matthew R.; Sach, Neal W.; Lee, Jack C.; Hall, Dennis G.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 404 - 413
• a: 20.0712 ± 0.0012 Å
• b: 30.159 ± 0.002 Å
• c: 6.8657 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4156 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No