Information card for entry 4026268

Structure parameters

• Formula: C18 H22 F3 N O8
• Calculated formula: C18 H22 F3 N O8
• SMILES: [NH2+]1[C@@H](/C=C/C(=O)OC)CC[C@@]1(C(=O)OC/C=C/C(=O)OC)C=C.O=C([O-])C(F)(F)F.[NH2+]1[C@H](/C=C/C(=O)OC)CC[C@]1(C(=O)OC/C=C/C(=O)OC)C=C.O=C([O-])C(F)(F)F
• Title of publication: Ring-Rearrangement Metathesis of 1-Substituted 7-Azanorbornenes as an Entry to 1-Azaspiro[4.5]decane systems
• Authors of publication: Javier Carreras; Alberto Avenoza; Jesús H. Busto; Jesús M. Peregrina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3381 - 3391
• a: 8.5097 ± 0.0007 Å
• b: 10.9602 ± 0.0005 Å
• c: 12.5243 ± 0.001 Å
• α: 113.583 ± 0.004°
• β: 96.151 ± 0.003°
• γ: 102.378 ± 0.005°
• Cell volume: 1021.1 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0982
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No