Information card for entry 4132175

Structure parameters

• Formula: C31 H33 F7 N2 O4
• Calculated formula: C31 H33 F7 N2 O4
• SMILES: FC(F)(F)c1c(F)c(F)c(NC(=O)C(N2[C@@H]3[C@@H](OC(=O)C(C)(C)C)C=C[C@H]2C[C@@H](C3)c2ccc(OC)cc2)(C)C)c(F)c1F.FC(F)(F)c1c(F)c(F)c(NC(=O)C(N2[C@H]3[C@H](OC(=O)C(C)(C)C)C=C[C@@H]2C[C@H](C3)c2ccc(OC)cc2)(C)C)c(F)c1F
• Title of publication: Second-Generation Palladium Catalyst System for Transannular C-H Functionalization of Azabicycloalkanes.
• Authors of publication: Cabrera, Pablo J.; Lee, Melissa; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 16
• Pages of publication: 5599 - 5606
• a: 8.7749 ± 0.0002 Å
• b: 11.2077 ± 0.0002 Å
• c: 15.1378 ± 0.0003 Å
• α: 101.086 ± 0.0017°
• β: 91.8988 ± 0.0018°
• γ: 98.755 ± 0.0017°
• Cell volume: 1440.95 ± 0.05 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No