Information card for entry 4132931

Structure parameters

• Formula: C19 H16 Br F3 N4 O3 S
• Calculated formula: C19 H16 Br F3 N4 O3 S
• SMILES: Brc1ccc([C@H](c2nnn(S(=O)(=O)c3ccc(NC(=O)C)cc3)c2)CC(F)(F)F)cc1
• Title of publication: Enantioselective Trifluoromethylalkynylation of Alkenes via Copper-Catalyzed Radical Relay.
• Authors of publication: Fu, Liang; Zhou, Song; Wan, Xiaolong; Chen, Pinhong; Liu, Guosheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 35
• Pages of publication: 10965 - 10969
• a: 5.5448 ± 0.0011 Å
• b: 10.37 ± 0.002 Å
• c: 37.244 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2141.5 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.112
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No