Information card for entry 1508358

Structure parameters

• Formula: C24 H37 N O4
• Calculated formula: C24 H37 N O4
• SMILES: O(C(=O)[C@@H]([C@H](N([C@@H](c1ccc(OC)cc1)C)C)CCC=C)[C@@H](O)C=C)C(C)(C)C
• 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: 5.6229 ± 0.0003 Å
• b: 8.7918 ± 0.0004 Å
• c: 12.5901 ± 0.0006 Å
• α: 81.487 ± 0.004°
• β: 82.616 ± 0.004°
• γ: 76.535 ± 0.004°
• Cell volume: 595.75 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections: 0.1643
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9171
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No