Information card for entry 4108830

Structure parameters

• Common name: [2-Acetyl-1-(4-bromo-phenyl)-2-hydroxy-3-oxo-butyl] -carbamic acid benzyl ester
• Formula: C20 H20 Br N O5
• Calculated formula: C20 H20 Br N O5
• SMILES: [C@@H](c1ccc(cc1)Br)(NC(=O)OCc1ccccc1)C(O)(C(=O)C)C(=O)C
• Title of publication: Pyridinium 1,1'-Binaphthyl-2,2'-disulfonates as Highly Effective Chiral Brønsted Acid-Base Combined Salt Catalysts for Enantioselective Mannich-Type Reaction
• Authors of publication: Manabu Hatano; Toshikatsu Maki; Katsuhiko Moriyama; Manabu Arinobe; Kazuaki Ishihara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16858 - 16860
• a: 6.001 ± 0.005 Å
• b: 10.898 ± 0.005 Å
• c: 29.128 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1904.9 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No