Information card for entry 4132174

Structure parameters

• Formula: C33 H33 F7 N2 O3
• Calculated formula: C33 H33 F7 N2 O3
• SMILES: O=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C(N1C2CC(CC1CC(C2)c1ccc(OC)cc1)c1ccc(OC)cc1)(C)C
• 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: 13.48259 ± 0.00006 Å
• b: 14.45393 ± 0.00006 Å
• c: 16.01156 ± 0.00009 Å
• α: 90°
• β: 104.013 ± 0.0005°
• γ: 90°
• Cell volume: 3027.42 ± 0.03 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No