Information card for entry 4129142

Structure parameters

• Formula: C20 H18 F6 N2 O3
• Calculated formula: C20 H18 F6 N2 O3
• SMILES: FC(F)(F)[C@]12N(C)[C@@H]([C@@H]([C@@H]3C(=O)N(C(=O)[C@H]23)C)C=C1)Cc1ccc(OC(F)(F)F)cc1.FC(F)(F)[C@@]12N(C)[C@H]([C@H]([C@H]3C(=O)N(C(=O)[C@@H]23)C)C=C1)Cc1ccc(OC(F)(F)F)cc1
• 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: 11.0432 ± 0.0011 Å
• b: 11.4785 ± 0.0011 Å
• c: 16.9996 ± 0.0016 Å
• α: 101.568 ± 0.003°
• β: 97.159 ± 0.003°
• γ: 110.427 ± 0.003°
• Cell volume: 1933.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No