Information card for entry 1514700

Structure parameters

• Chemical name: (S)-tert-Butyl-2-cyano-2-((1R,3S)-3-hydroxycyclohexyl)-2-phenylacetate
• Formula: C19 H25 N O3
• Calculated formula: C19 H25 N O3
• SMILES: O=C([C@@](C#N)([C@@H]1CCC[C@H](O)C1)c1ccccc1)OC(C)(C)C
• 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: 8.2536 ± 0.0003 Å
• b: 12.3017 ± 0.0005 Å
• c: 17.9593 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1823.47 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0343
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No