Information card for entry 1555150

Structure parameters

• Formula: C25 H34.5 F3 N O1.25
• Calculated formula: C25 H34 F3 N O4.25
• SMILES: [C@@H]1([C@@H]2CC[C@@H](C2)[NH2+]1)C(=O)O[C@@H]1[C@@H](CC[C@H](C1)C)C(C)(C)c1ccccc1.FC(F)(F)C(=O)[O-].O
• Title of publication: Mechanistic insights for the transprotection of tertiary amines with Boc2O via charged carbamates: access to both enantiomers of 2-azanorbornane-3-exo-carboxylic acids
• Authors of publication: Sampaio-Dias, Ivo E.; Silva-Reis, Sara C.; Pinto da Silva, Luís; García-Mera, Xerardo; Maestro, Miguel A.; Rodríguez-Borges, José E.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3540
• a: 20.6626 ± 0.0008 Å
• b: 10.3356 ± 0.0004 Å
• c: 13.6724 ± 0.0005 Å
• α: 90°
• β: 123.325 ± 0.002°
• γ: 90°
• Cell volume: 2439.76 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No