Information card for entry 4128597

Structure parameters

• Formula: C16 H18 Cl N O5
• Calculated formula: C16 H18 Cl N O5
• SMILES: Clc1ccc([C@@H]([C@@]2(C(=O)CCC2)C(=O)OCC)CN(=O)=O)cc1
• 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: 7.9095 ± 0.0003 Å
• b: 12.5033 ± 0.0005 Å
• c: 16.0063 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1582.94 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No