Information card for entry 4518341

Structure parameters

• Formula: C12 H14 O2
• Calculated formula: C12 H14 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: 15.2075 ± 0.0009 Å
• b: 6.9155 ± 0.0004 Å
• c: 20.9784 ± 0.0011 Å
• α: 90°
• β: 110.663 ± 0.004°
• γ: 90°
• Cell volume: 2064.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No