Information card for entry 1501964

Structure parameters

• Formula: C16 H27 I2 N O5
• Calculated formula: C16 H27 I2 N O5
• SMILES: [I-].I[C@@H]1[C@H]2[NH+]([C@H]([C@H]3[C@@H]2OC(O3)(C)C)[C@@H](O)C(=O)OC(C)(C)C)CC1
• Title of publication: Asymmetric synthesis of polyhydroxylated pyrrolizidines via transannular iodoamination with concomitant N-debenzylation.
• Authors of publication: Brock, E. Anne; Davies, Stephen G.; Lee, James A.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1594 - 1597
• a: 11.4404 ± 0.0003 Å
• b: 12.2759 ± 0.0003 Å
• c: 14.3996 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022.3 ± 0.09 ų
• Cell temperature: 1 K
• Ambient diffraction temperature: 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No