Information card for entry 1514695

Structure parameters

• Chemical name: tert-Butyl-2-cyano-2-(3-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetate
• Formula: C20 H27 N O4
• Calculated formula: C20 H27 N O4
• SMILES: O[C@@H]1C[C@H]([C@@](C(=O)OC(C)(C)C)(C#N)c2ccc(OC)cc2)CCC1.O[C@H]1C[C@@H]([C@](C(=O)OC(C)(C)C)(C#N)c2ccc(OC)cc2)CCC1
• 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: 16.349 ± 0.003 Å
• b: 11.424 ± 0.003 Å
• c: 20.499 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3828.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.16
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No