Information card for entry 4129141

Structure parameters

• Chemical name: 8-benzyl-2,9-dimethyl-4-(trifluoromethyl)-3a,4,7,7a-tetrahydro-1H-4,7-(epiminomethano)isoindole-1,3(2H)-dione
• Formula: C19 H19 F3 N2 O2
• Calculated formula: C19 H19 F3 N2 O2
• SMILES: FC(F)(F)[C@]12N(C)[C@@H]([C@H](C=C1)[C@H]1[C@@H]2C(=O)N(C1=O)C)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: 10.6487 ± 0.0012 Å
• b: 7.4485 ± 0.0008 Å
• c: 10.8541 ± 0.0012 Å
• α: 90°
• β: 102.152 ± 0.008°
• γ: 90°
• Cell volume: 841.62 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No