Information card for entry 1503517

Structure parameters

• Formula: C39 H48 N2 O2
• Calculated formula: C39 H48 N2 O2
• SMILES: O(C(=O)C[C@@H](N([C@H](c1ccccc1)C)Cc1ccccc1)[C@H](N(Cc1ccccc1)Cc1ccccc1)CC)C(C)(C)C.O(C(=O)C[C@H](N([C@@H](c1ccccc1)C)Cc1ccccc1)[C@@H](N(Cc1ccccc1)Cc1ccccc1)CC)C(C)(C)C
• Title of publication: Parallel kinetic resolution of acyclic γ-amino-α,β-unsaturated esters: application to the asymmetric synthesis of 4-aminopyrrolidin-2-ones.
• Authors of publication: Davies, Stephen G.; Lee, James A.; Roberts, Paul M.; Thomson, James E.; Yin, Jingda
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 218 - 221
• a: 17.6291 ± 0.0003 Å
• b: 11.7882 ± 0.0002 Å
• c: 18.3855 ± 0.0004 Å
• α: 90°
• β: 116.637 ± 0.0009°
• γ: 90°
• Cell volume: 3415.28 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No