Information card for entry 4026090

Structure parameters

• Formula: C20 H21 N O4 S2
• Calculated formula: C20 H21 N O4 S2
• SMILES: C1(=O)C=C[C@@H]([C@H](c2cccs2)CC(=O)c2cccs2)N1C(=O)OC(C)(C)C
• Title of publication: Organocatalytic Direct Asymmetric Vinylogous Michael Reaction of an α,β-Unsaturated γ-Butyrolactam with Enones
• Authors of publication: Yong Zhang; Yong-Liang Shao; Hai-Sen Xu; Wei Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1472 - 1474
• a: 8.838 ± 0.01 Å
• b: 10.681 ± 0.011 Å
• c: 10.897 ± 0.012 Å
• α: 90°
• β: 90.135 ± 0.012°
• γ: 90°
• Cell volume: 1028.7 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No