Information card for entry 4129144

Structure parameters

• Formula: C18 H14 F3 N3 O2
• Calculated formula: C18 H14 F3 N3 O2
• SMILES: FC(F)(F)[C@@]12N([C@@H](c3ccc4OCOc4c3)[C@@H](C=C1)[C@@H]([C@H]2C#N)C#N)C.FC(F)(F)[C@]12N([C@H](c3ccc4OCOc4c3)[C@H](C=C1)[C@H]([C@@H]2C#N)C#N)C
• 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: 19.218 ± 0.0009 Å
• b: 8.0933 ± 0.0004 Å
• c: 20.8998 ± 0.0016 Å
• α: 90°
• β: 96.456 ± 0.002°
• γ: 90°
• Cell volume: 3230.1 ± 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: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No