Information card for entry 1550959

Structure parameters

• Formula: C18 H15 Br F3 N O2
• Calculated formula: C18 H15 Br F3 N O2
• SMILES: Brc1ccc([C@]2(OC(=O)[C@H]2c2ccc(N(C)C)cc2)C(F)(F)F)cc1
• Title of publication: Catalytic enantioselective synthesis of perfluoroalkyl-substituted β-lactones via a concerted asynchronous [2+2] cycloaddition: A synthetic and computational study
• Authors of publication: Barrios Antunez, Diego; Greenhalgh, Mark; Brueckner, Alexander C.; Walden, Daniel M.; Elías-Rodríguez, Pilar; Roberts, Patrick; Young, Benjamin; West, Thomas; Slawin, Alexandra; Ha Yeon Cheong, Paul; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.2685 ± 0.0013 Å
• b: 17.886 ± 0.003 Å
• c: 21.589 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3578.9 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0614
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No