Information card for entry 4128596

Structure parameters

• Formula: C16 H18 N2 O7
• Calculated formula: C16 H18 N2 O7
• SMILES: O=C1[C@](CCC1)([C@@H](CN(=O)=O)c1c(N(=O)=O)cccc1)C(=O)OCC
• 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: 10.449 ± 0.0004 Å
• b: 19.9438 ± 0.001 Å
• c: 23.4389 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4884.5 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0663
• 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