Information card for entry 1508359

Structure parameters

• Formula: C22 H33 N O4
• Calculated formula: C22 H33 N O4
• SMILES: O=C(OC(C)(C)C)[C@H]1[C@H](N([C@@H](c2ccc(OC)cc2)C)C)CCC=C[C@@H]1O
• 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: 10.5891 ± 0.0002 Å
• b: 10.1907 ± 0.0002 Å
• c: 20.7473 ± 0.0004 Å
• α: 90°
• β: 103.072 ± 0.0008°
• γ: 90°
• Cell volume: 2180.83 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9464
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No