Information card for entry 1507690

Structure parameters

• Chemical name: 1S,2R,3S,5S,6S,8R-3-methyl-3-methoxycarbonyl-5-phenyl-9, 11-dioxa-4-azatricyclo[6.2.1.0^2,6^]undecan-7-one
• Formula: C17 H19 N O5
• Calculated formula: C17 H19 N O5
• SMILES: c1(ccccc1)[C@@H]1[C@@H]2[C@H]([C@@](C)(C(=O)OC)N1)[C@H]1CO[C@@H](C2=O)O1
• Title of publication: 1,3-Dipolar cycloaddition reactions of azomethine ylides with a cellulose-derived chiral enone. A novel route for organocatalysts development.
• Authors of publication: Sarotti, Ariel M.; Spanevello, Rolando A.; Suárez, Alejandra G; Echeverría, Gustavo A; Piro, Oscar E.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2556 - 2559
• a: 15.9699 ± 0.0004 Å
• b: 13.9567 ± 0.0004 Å
• c: 6.9126 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1540.73 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No