Information card for entry 1503520

Structure parameters

• Formula: C8 H16 N2 O2
• Calculated formula: C8 H16 N2 O2
• SMILES: OC[C@H]1NC(=O)C[C@@H]1NC(C)C.OC[C@@H]1NC(=O)C[C@H]1NC(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: 13.5392 ± 0.0006 Å
• b: 6.7124 ± 0.0004 Å
• c: 20.4694 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1860.27 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections: 0.1994
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1802
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No