Information card for entry 1518658

Structure parameters

• Formula: C16 H19 N O4
• Calculated formula: C16 H19 N O4
• SMILES: O=C1O[C@@H]2[C@]([C@@H](N1)c1ccccc1)(CCC2)C(=O)OCC
• Title of publication: Enantioselective Direct Mannich Reactions of Cyclic β-Ketoesters Catalyzed by Chiral Phosphine via a Novel Dual-Reagent Catalysis.
• Authors of publication: Lou, Yan-Peng; Zheng, Chang-Wu; Pan, Ren-Ming; Jin, Qiao-Wen; Zhao, Gang; Li, Zhong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 688 - 691
• a: 8.2102 ± 0.0016 Å
• b: 6.2167 ± 0.0012 Å
• c: 14.102 ± 0.003 Å
• α: 90°
• β: 90.69 ± 0.03°
• γ: 90°
• Cell volume: 719.7 ± 0.2 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: 0.0374
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No