Information card for entry 4130494

Structure parameters

• Chemical name: 1-(5-Methoxy-6-phenethyl-8-oxa-6-azabicyclo[3.2.1] octan-7-ylidene)pyrrolidin-1-ium trifluoromethanesulfonate
• Formula: C20.5 H28 Cl F3 N2 O5 S
• Calculated formula: C20.5 H28 Cl F3 N2 O5 S
• SMILES: C1([C@@H]2CCC[C@](O2)(OC)N1CCc1ccccc1)=[N+]1CCCC1.C1([C@H]2CCC[C@@](O2)(OC)N1CCc1ccccc1)=[N+]1CCCC1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Chemo- and Stereoselective Transition-Metal-Free Amination of Amides with Azides.
• Authors of publication: Tona, Veronica; de la Torre, Aurélien; Padmanaban, Mohan; Ruider, Stefan; González, Leticia; Maulide, Nuno
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8348 - 8351
• a: 12.3584 ± 0.001 Å
• b: 13.1989 ± 0.001 Å
• c: 16.1664 ± 0.0012 Å
• α: 67.422 ± 0.003°
• β: 72.456 ± 0.004°
• γ: 78.457 ± 0.003°
• Cell volume: 2311 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No