Information card for entry 1550960

Structure parameters

• Formula: C26 H19 Br F9 N O2
• Calculated formula: C26 H19 Br F9 N O2
• SMILES: Brc1ccc([C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](C(=O)NCc2ccccc2)c2ccccc2)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: 13.6483 ± 0.0015 Å
• b: 16.5846 ± 0.0018 Å
• c: 23.807 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5388.8 ± 1.1 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: 0.0635
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No