Information card for entry 4129145

Structure parameters

• Chemical name: 3-benzyl-2-methyl-1-(trifluoromethyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile hydrochloride salt
• Formula: C17 H18 Cl F3 N2
• Calculated formula: C17 H18 Cl F3 N2
• SMILES: [Cl-].FC(F)(F)[C@]12[NH+](C)[C@@H]([C@H](C=C1)C[C@@H]2C#N)Cc1ccccc1.[Cl-].FC(F)(F)[C@@]12[NH+](C)[C@H]([C@@H](C=C1)C[C@H]2C#N)Cc1ccccc1
• 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: 6.6579 ± 0.0003 Å
• b: 20.4939 ± 0.0009 Å
• c: 12.6239 ± 0.0006 Å
• α: 90°
• β: 104.427 ± 0.003°
• γ: 90°
• Cell volume: 1668.17 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No