Information card for entry 4126245

Structure parameters

• Formula: C13 H15 F2 N O
• Calculated formula: C13 H15 F2 N O
• SMILES: F[C@@H](/C=C/C(=O)NCc1ccccc1)CCF
• Title of publication: Catalytic 1,3-Difunctionalization via Oxidative C-C Bond Activation.
• Authors of publication: Banik, Steven M.; Mennie, Katrina; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 5.55621 ± 0.0001 Å
• b: 26.2064 ± 0.0005 Å
• c: 8.18405 ± 0.00015 Å
• α: 90°
• β: 92.4361 ± 0.0008°
• γ: 90°
• Cell volume: 1190.59 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No