Information card for entry 1505280

Structure parameters

• Formula: C18 H17 N O3 S
• Calculated formula: C18 H17 N O3 S
• SMILES: S(=O)(=O)(N1c2ccccc2C=C([C@H]1C)C=O)c1ccc(cc1)C
• Title of publication: Chiral Diphenylprolinol TES ether promoted conjugate addition-aldol-dehydration reactions between alpha,beta-unsaturated aldehydes and 2-N-protected amino benzaldehydes.
• Authors of publication: Li, Hao; Wang, Jian; Xie, Hexin; Zu, Liansuo; Jiang, Wei; Duesler, Eileen N.; Wang, Wei
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 965 - 968
• a: 7.6885 ± 0.0002 Å
• b: 13.6801 ± 0.0003 Å
• c: 8.0672 ± 0.0002 Å
• α: 90°
• β: 106.725 ± 0.001°
• γ: 90°
• Cell volume: 812.61 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No