Information card for entry 1503516

Structure parameters

• Formula: C38 H46 N2 O2
• Calculated formula: C38 H46 N2 O2
• SMILES: O=C(OC(C)(C)C)C[C@@H](N(Cc1ccccc1)C(C)C)[C@@H](N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
• 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: 11.68976 ± 0.00018 Å
• b: 14.9507 ± 0.0002 Å
• c: 18.3439 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3205.97 ± 0.08 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: 0.0403
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No