Information card for entry 7109082

Structure parameters

• Formula: C20 H25 N O6
• Calculated formula: C20 H25 N O6
• SMILES: O[C@@](c1ccc(cc1)C)(C(=O)OCC)C1=CCN(C1=O)C(=O)OC(C)(C)C
• Title of publication: Direct asymmetric aldol addition-isomerization of alpha,beta-unsaturated gamma-butyrolactam with aryl alpha-ketoesters: synthesis of MBH-type products
• Authors of publication: Jinlong Zhang; Xihong Liu; Xiaojuan Ma; Rui Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3300
• a: 9.941 ± 0.004 Å
• b: 7.947 ± 0.003 Å
• c: 12.485 ± 0.004 Å
• α: 90°
• β: 94.403 ± 0.004°
• γ: 90°
• Cell volume: 983.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0372
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No