Information card for entry 1503518

Structure parameters

• Formula: C41 H52 N2 O2
• Calculated formula: C41 H52 N2 O2
• SMILES: O(C(=O)C[C@H](N(Cc1ccccc1)[C@@H](c1ccccc1)C)[C@@H](N(Cc1ccccc1)Cc1ccccc1)CC(C)C)C(C)(C)C.O(C(=O)C[C@@H](N(Cc1ccccc1)[C@H](c1ccccc1)C)[C@H](N(Cc1ccccc1)Cc1ccccc1)CC(C)C)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: 17.711 ± 0.0006 Å
• b: 12.0009 ± 0.0004 Å
• c: 18.5046 ± 0.0006 Å
• α: 90°
• β: 116.31 ± 0.0014°
• γ: 90°
• Cell volume: 3525.7 ± 0.2 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: 0.1713
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1484
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No