Information card for entry 1549376

Structure parameters

• Formula: C19 H13 Br F3 N O3 S
• Calculated formula: C19 H11 Br F3 N O3 S
• SMILES: Brc1ccc(C(=O)C2[C@H](CC(=O)N3C=2Sc2ccccc32)C(F)(F)F)cc1.O
• Title of publication: Multiple roles of aryloxide leaving groups in enantioselective annulations employing α,β-unsaturated acyl ammonium catalysis.
• Authors of publication: Greenhalgh, Mark D.; Qu, Shen; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4909 - 4918
• a: 16.963 ± 0.003 Å
• b: 16.963 ± 0.003 Å
• c: 11.4256 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2847.2 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No