Information card for entry 1514698

Structure parameters

• Chemical name: tert-Butyl-2-(4-bromophenyl)-2-cyano-2-(3,3-dimethyl-5-oxocyclo-hexyl)acetate
• Formula: C21 H26 Br N O3
• Calculated formula: C21 H26 Br N O3
• SMILES: Brc1ccc([C@](C#N)([C@@H]2CC(=O)CC(C2)(C)C)C(=O)OC(C)(C)C)cc1.Brc1ccc([C@@](C#N)([C@H]2CC(=O)CC(C2)(C)C)C(=O)OC(C)(C)C)cc1
• Title of publication: Asymmetric Michael additions of α-cyanoacetates by soft Lewis acid/hard Brønsted acid catalysis: stereodivergency with bi- vs. monometallic catalysts
• Authors of publication: Eitel, Simon H.; Jautze, Sascha; Frey, Wolfgang; Peters, René
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2218
• a: 19.981 ± 0.002 Å
• b: 10.4357 ± 0.0012 Å
• c: 20.133 ± 0.002 Å
• α: 90°
• β: 104.963 ± 0.007°
• γ: 90°
• Cell volume: 4055.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No