Information card for entry 4128603

Structure parameters

• Formula: C16 H21 N O5
• Calculated formula: C16 H21 N O5
• SMILES: O[C@H]1[C@@](CCC1)(C(=O)OCC)[C@@H](CN(=O)=O)c1ccccc1
• Title of publication: Polyfunctional Imidazolium Aryloxide Betaine/Lewis Acid Catalysts as Tools for the Asymmetric Synthesis of Disfavored Diastereomers.
• Authors of publication: Willig, Felix; Lang, Johannes; Hans, Andreas C.; Ringenberg, Mark R.; Pfeffer, Daniel; Frey, Wolfgang; Peters, René
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 12029 - 12043
• a: 12.9997 ± 0.0008 Å
• b: 7.5607 ± 0.0005 Å
• c: 17.0068 ± 0.0011 Å
• α: 90°
• β: 111.408 ± 0.002°
• γ: 90°
• Cell volume: 1556.22 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0287
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No