Information card for entry 7117992

Structure parameters

• Formula: C22 H17 N O3 S
• Calculated formula: C22 H17 N O3 S
• SMILES: s1c(ccc1)[C@H]([C@]1(OC(=O)C=C1)c1ccccc1)CC(=O)c1ncccc1
• Title of publication: Diastereo- and enantioselective direct vinylogous Michael addition of gamma-substituted butenolides to 2-enoylpyridines catalyzed by chiral bifunctional amine-squaramides
• Authors of publication: Zhen-Hua Wang; Zhi-Jun Wu; Xue-Qun Huang; Deng-Feng Yue; Yong You; Xiao-Ying Xu; Xiao-Mei Zhang; Wei-Cheng Yuan
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15835
• a: 20.9821 ± 0.0009 Å
• b: 6.438 ± 0.0003 Å
• c: 15.242 ± 0.0005 Å
• α: 90°
• β: 111.466 ± 0.003°
• γ: 90°
• Cell volume: 1916.11 ± 0.14 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0802
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No