Information card for entry 1546925

Structure parameters

• Common name: hxq119b
• Formula: C16 H17 F3 N2 O3 S
• Calculated formula: C16 H17 F3 N2 O3 S
• SMILES: C(=O)(C[C@H](S(=O)(=O)c1ccc(cc1)C(F)(F)F)C)n1nc(cc1C)C
• Title of publication: Combining the catalytic enantioselective reaction of visible-light-generated radicals with a by-product utilization system
• Authors of publication: Huang, Xiaoqiang; Luo, Shipeng; Burghaus, Olaf; Webster, Richard D.; Harms, Klaus; Meggers, Eric
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 7.13 ± 0.0002 Å
• b: 7.13 ± 0.0002 Å
• c: 66.238 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3367.33 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No