Information card for entry 4518343

Structure parameters

• Formula: C31 H35 B O5
• Calculated formula: C31 H35 B O5
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)[C@]1([C@H](CC1)B1OC(C(O1)(C)C)(C)C)[C@H](O)c1ccccc1
• 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: 9.1022 ± 0.0009 Å
• b: 11.2466 ± 0.0011 Å
• c: 27.186 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2783 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No