Information card for entry 4129844

Structure parameters

• Formula: C19 H28 F3 N O3 S
• Calculated formula: C19 H28 F3 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H](OC(F)(F)F)CC([C@@H]1CCCC)(C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H](OC(F)(F)F)CC([C@H]1CCCC)(C)C)c1ccc(cc1)C
• Title of publication: Palladium-Catalyzed Intramolecular Aminotrifluoromethoxylation of Alkenes.
• Authors of publication: Chen, Chaohuang; Chen, Pinhong; Liu, Guosheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15648 - 15651
• a: 8.376 ± 0.004 Å
• b: 12.224 ± 0.006 Å
• c: 21.474 ± 0.01 Å
• α: 86.431 ± 0.008°
• β: 89.627 ± 0.008°
• γ: 71.394 ± 0.007°
• Cell volume: 2079.5 ± 1.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No