Information card for entry 4106936

Structure parameters

• Formula: C16 H20 F N O2
• Calculated formula: C16 H20 F N O2
• SMILES: C=C[C@@H](C1CCN(CC1)C(=O)OCc1ccccc1)F
• Title of publication: Palladium-Catalyzed Regio- and Enantioselective Fluorination of Acyclic Allylic Halides
• Authors of publication: Matthew H. Katcher; Allen Sha; Abigail G. Doyle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15902 - 15905
• a: 8.946 ± 0.005 Å
• b: 9.455 ± 0.005 Å
• c: 9.534 ± 0.005 Å
• α: 65.477 ± 0.005°
• β: 78.997 ± 0.005°
• γ: 77.201 ± 0.005°
• Cell volume: 711 ± 0.7 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: 0.04
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No