Information card for entry 4022571

Structure parameters

• Formula: C16 H22 N4 O7
• Calculated formula: C16 H22 N4 O7
• SMILES: [NH+]12C[C@H](CC[C@H]1C[C@@H](C2)C)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[NH+]12C[C@@H](CC[C@@H]1C[C@H](C2)C)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Determining the Scope of the Organolanthanide-Catalyzed, Sequential Intramolecular Amination/Cyclization Reaction: Formation of Substituted Quinolizidines, Indolizidines, and Pyrrolizidines
• Authors of publication: Gary A. Molander; Shawn K. Pack
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9214 - 9220
• a: 8.063 ± 0.002 Å
• b: 17.637 ± 0.004 Å
• c: 13.123 ± 0.003 Å
• α: 90°
• β: 92.939 ± 0.005°
• γ: 90°
• Cell volume: 1863.7 ± 0.7 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• 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: 0.1064
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections: 0.2314
• Weighted residual factors for significantly intense reflections: 0.2155
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.141
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No