Information card for entry 1508361

Structure parameters

• Formula: C13 H23 I2 N O3
• Calculated formula: C13 H23 I2 N O3
• SMILES: I[C@@H]1[C@H]2[NH+]([C@@H]([C@@H]([C@H]1O)C(=O)OC(C)(C)C)CC2)C.[I-]
• Title of publication: Asymmetric Synthesis of the Tropane Alkaloid (+)-Pseudococaine via Ring-Closing Iodoamination.
• 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: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4278 - 4281
• a: 11.7106 ± 0.0005 Å
• b: 7.0979 ± 0.0004 Å
• c: 11.9661 ± 0.0007 Å
• α: 90°
• β: 116.827 ± 0.002°
• γ: 90°
• Cell volume: 887.58 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No