Information card for entry 7224099

Structure parameters

• Formula: C20 H21 N O4 S
• Calculated formula: C20 H21 N O4 S
• SMILES: S(=O)(=O)(/N=C(/C=C/c1ccc(cc1)C)C(=O)OCC)c1ccc(cc1)C
• Title of publication: E,Z-Stereodivergent Synthesis of N-Tosyl α,β-Dehydroamino Esters via a Mukaiyama-Michael Addition
• Authors of publication: Espinosa, Miguel; García Ortiz, Andrea; Blay, Gonzalo; Cardona, Luz; Muñoz, Carmen; Pedro, Jose R.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.7047 ± 0.0005 Å
• b: 7.7334 ± 0.0005 Å
• c: 16.8738 ± 0.0008 Å
• α: 96.643 ± 0.005°
• β: 98.87 ± 0.004°
• γ: 103.083 ± 0.006°
• Cell volume: 955.67 ± 0.1 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0842
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No