Information card for entry 4128604

Structure parameters

• Formula: C16 H18 Br N O5
• Calculated formula: C16 H18 Br N O5
• SMILES: Brc1cc([C@@H]([C@@]2(C(=O)CCC2)C(=O)OCC)CN(=O)=O)ccc1
• 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: 8.0024 ± 0.0004 Å
• b: 8.9423 ± 0.0004 Å
• c: 11.7925 ± 0.0006 Å
• α: 90°
• β: 99.172 ± 0.002°
• γ: 90°
• Cell volume: 833.08 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No