Information card for entry 1514694

Structure parameters

• Chemical name: (R)-tert-Butyl-2-(4-bromophenyl)-2-cyano-2-((R)-2-oxooxepan-4-yl)acetate
• Formula: C19 H22 Br N O4
• Calculated formula: C19 H22 Br N O4
• SMILES: Brc1ccc([C@](C#N)(C(=O)OC(C)(C)C)[C@H]2CC(=O)OCCC2)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: 28.468 ± 0.005 Å
• b: 6.5087 ± 0.0019 Å
• c: 10.903 ± 0.002 Å
• α: 90°
• β: 101.161 ± 0.017°
• γ: 90°
• Cell volume: 1982 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No