Information card for entry 1514693

Structure parameters

• Chemical name: tert-Butyl-2-(4-bromophenyl)-2-cyano-2-(3-oxocyclohexyl)acetate
• Formula: C21 H27 Br N O3.5
• Calculated formula: C21 H27 Br N O3.5
• SMILES: N#C[C@@](c1ccc(cc1)Br)([C@H]1CCCC(=O)C1)C(=O)OC(C)(C)C.N#C[C@](c1ccc(cc1)Br)([C@@H]1CCCC(=O)C1)C(=O)OC(C)(C)C.CCOCC
• 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: 8.953 ± 0.002 Å
• b: 9.856 ± 0.002 Å
• c: 14.208 ± 0.003 Å
• α: 89.921 ± 0.017°
• β: 72.269 ± 0.017°
• γ: 70.983 ± 0.017°
• Cell volume: 1122.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1601
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No