Information card for entry 1514699

Structure parameters

• Chemical name: tert-Butyl-2-cyano-2-(3-hydroxycyclohexyl)-2-phenylacetate
• Formula: C19 H25 N O3
• Calculated formula: C19 H25 N O3
• SMILES: O[C@@H]1C[C@H]([C@](C#N)(c2ccccc2)C(=O)OC(C)(C)C)CCC1.O[C@H]1C[C@@H]([C@@](C#N)(c2ccccc2)C(=O)OC(C)(C)C)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: 9.0052 ± 0.0005 Å
• b: 19.3148 ± 0.0011 Å
• c: 11.0511 ± 0.0007 Å
• α: 90°
• β: 110.477 ± 0.002°
• γ: 90°
• Cell volume: 1800.7 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No