Information card for entry 1514696

Structure parameters

• Chemical name: tert-Butyl-2-(4-chlorophenyl)-2-cyano-2-(6,6-dimethyl-2-oxooxepan-4-yl)acetate
• Formula: C21 H26 Cl N O4
• Calculated formula: C21 H26 Cl N O4
• SMILES: Clc1ccc([C@](C(=O)OC(C)(C)C)(C#N)[C@H]2CC(=O)OCC(C2)(C)C)cc1.Clc1ccc([C@@](C(=O)OC(C)(C)C)(C#N)[C@@H]2CC(=O)OCC(C2)(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: 13.807 ± 0.003 Å
• b: 9.648 ± 0.002 Å
• c: 15.895 ± 0.003 Å
• α: 90°
• β: 95.425 ± 0.016°
• γ: 90°
• Cell volume: 2107.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1831
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No