Information card for entry 1503515

Structure parameters

• Formula: C42 H57 Cl N2 O3
• Calculated formula: C42 H57 Cl N2 O3
• SMILES: [Cl-].O=C(OC(C)(C)C)C[C@H]([NH+](Cc1ccccc1)C(C)C)[C@@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.OC(C)C.[Cl-].O=C(OC(C)(C)C)C[C@@H]([NH+](Cc1ccccc1)C(C)C)[C@H](N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.OC(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: 9.9186 ± 0.0003 Å
• b: 13.6626 ± 0.0005 Å
• c: 15.7674 ± 0.0005 Å
• α: 109.51 ± 0.003°
• β: 92.589 ± 0.003°
• γ: 104.121 ± 0.003°
• Cell volume: 1934.32 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections: 0.1774
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No