Information card for entry 1503519

Structure parameters

• Formula: C40 H50 N2 O4
• Calculated formula: C40 H50 N2 O4
• SMILES: O(C(C)(C)C)C(=O)C[C@@H](N(Cc1cc(OC)c(OC)cc1)[C@H](c1ccccc1)C)[C@H](N(Cc1ccccc1)Cc1ccccc1)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: 10.26594 ± 0.00007 Å
• b: 9.75883 ± 0.00008 Å
• c: 17.96995 ± 0.00014 Å
• α: 90°
• β: 98.0805 ± 0.0007°
• γ: 90°
• Cell volume: 1782.42 ± 0.02 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: 0.0463
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1336
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0828
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No