Information card for entry 4129143

Structure parameters

• Formula: C19 H17 F3 N2 O4
• Calculated formula: C19 H17 F3 N2 O4
• SMILES: FC(F)(F)[C@@]12N(C)[C@H]([C@@H](C=C1)[C@@H]1[C@H]2C(=O)N(C1=O)C)c1cc2OCOc2cc1.FC(F)(F)[C@]12N(C)[C@@H]([C@H](C=C1)[C@H]1[C@@H]2C(=O)N(C1=O)C)c1cc2OCOc2cc1
• Title of publication: Molybdenum-Promoted Synthesis of Isoquinuclidines with Bridgehead CF₃ Groups.
• Authors of publication: Wilde, Justin H.; Smith, Jacob A.; Dickie, Diane A.; Harman, W. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 47
• Pages of publication: 18890 - 18899
• a: 19.0565 ± 0.0011 Å
• b: 7.1857 ± 0.0004 Å
• c: 26.1183 ± 0.0014 Å
• α: 90°
• β: 110.89 ± 0.003°
• γ: 90°
• Cell volume: 3341.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No