Information card for entry 4126689

Structure parameters

• Chemical name: (R*)-1-methyl-3-((S*)-1-oxo-4-phenyl-1-(pyrrolidin-1-yl) butan-2-yl)piperidin-2-one
• Formula: C20 H28 N2 O2
• Calculated formula: C20 H28 N2 O2
• SMILES: O=C1N(CCC[C@H]1[C@@H](CCc1ccccc1)C(=O)N1CCCC1)C.O=C1N(CCC[C@@H]1[C@H](CCc1ccccc1)C(=O)N1CCCC1)C
• Title of publication: Chemoselective Intermolecular Cross-Enolate-Type Coupling of Amides
• Authors of publication: Kaiser, Daniel; Teskey, Christopher J.; Adler, Pauline; Maulide, Nuno
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 17.8604 ± 0.0014 Å
• b: 5.8441 ± 0.0005 Å
• c: 17.27 ± 0.0014 Å
• α: 90°
• β: 104.184 ± 0.003°
• γ: 90°
• Cell volume: 1747.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No