Information card for entry 1514702

Structure parameters

• Chemical name: compound (S,R,S)-7
• Formula: C19 H27 N O4
• Calculated formula: C19 H27 N O4
• SMILES: O[C@@H]1C[C@H]([C@](C(=O)N)(C(=O)OC(C)(C)C)c2ccccc2)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: 10.7474 ± 0.0007 Å
• b: 7.1883 ± 0.0005 Å
• c: 12.3435 ± 0.0008 Å
• α: 90°
• β: 112.278 ± 0.002°
• γ: 90°
• Cell volume: 882.42 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No