Information card for entry 1508362

Structure parameters

• Formula: C10 H17 N O3
• Calculated formula: C10 H17 N O3
• SMILES: O[C@@H]1[C@@H](C(=O)OC)[C@@H]2N(C)[C@H](C1)CC2
• 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: 6.3402 ± 0.0002 Å
• b: 8.2496 ± 0.0003 Å
• c: 18.8623 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 986.58 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9422
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No