Information card for entry 4129146

Structure parameters

• Common name: 10JHW085
• Chemical name: Methyl 3-benzyl-2-methyl-1-(trifluoromethyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate HCl salt
• Formula: C18 H21 Cl F3 N O2
• Calculated formula: C18 H21 Cl F3 N O2
• SMILES: [Cl-].FC(F)(F)[C@]12[NH+](C)[C@@H]([C@H](C=C1)C[C@@H]2C(=O)OC)Cc1ccccc1.[Cl-].FC(F)(F)[C@@]12[NH+](C)[C@H]([C@@H](C=C1)C[C@H]2C(=O)OC)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: 22.224 ± 0.004 Å
• b: 12.486 ± 0.003 Å
• c: 13.371 ± 0.003 Å
• α: 90°
• β: 92.751 ± 0.006°
• γ: 90°
• Cell volume: 3706 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1016
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No