Information card for entry 4133904

Structure parameters

• Formula: C17 H23 B F2 O2
• Calculated formula: C17 H23 B F2 O2
• SMILES: F/C(=C/[C@@H](B1OC(C(O1)(C)C)(C)C)CCc1ccccc1)F
• Title of publication: Catalytic Enantioselective Boryl and Silyl Substitution with Trifluoromethyl Alkenes: Scope, Utility, and Mechanistic Nuances of Cu-F β-Elimination.
• Authors of publication: Paioti, Paulo H. S.; Del Pozo, Juan; Mikus, Malte S.; Lee, Jaehee; Koh, Ming Joo; Romiti, Filippo; Torker, Sebastian; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 50
• Pages of publication: 19917 - 19934
• a: 8.414 ± 0.0004 Å
• b: 8.8842 ± 0.0004 Å
• c: 11.9257 ± 0.0006 Å
• α: 102.293 ± 0.0018°
• β: 95.7488 ± 0.0019°
• γ: 104.356 ± 0.0019°
• Cell volume: 832.74 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No