Information card for entry 4123898

Structure parameters

• Formula: C21 H21 Br F3 N O
• Calculated formula: C21 H21 Br F3 N O
• SMILES: Brc1ccc([C@@H](/C=C\NC(=O)C(C)(C)C)c2ccc(cc2)C(F)(F)F)cc1
• Title of publication: Enantioselective and Regiodivergent Copper-Catalyzed Electrophilic Arylation of Allylic Amides with Diaryliodonium Salts.
• Authors of publication: Cahard, Elise; Male, Henry P. J.; Tissot, Matthieu; Gaunt, Matthew J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 7986 - 7989
• a: 10.0251 ± 0.0002 Å
• b: 11.4891 ± 0.0002 Å
• c: 34.7369 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4000.97 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No