Information card for entry 4105739

Structure parameters

• Common name: GWA281
• Chemical name: toste22
• Formula: C19 H20 N2 O4 S
• Calculated formula: C19 H20 N2 O4 S
• SMILES: [C@]1(C(=O)OC(=N1)c1ccccc1)(C)[C@@H](C)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Gold(I)-Catalyzed Diastereo- and Enantioselective 1,3-Dipolar Cycloaddition and Mannich Reactions of Azlactones
• Authors of publication: Asa D. Melhado; Giovanni W. Amarante; Z. Jane Wang; Marco Luparia; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3517 - 3527
• a: 9.3905 ± 0.0012 Å
• b: 9.3905 ± 0.0012 Å
• c: 36.349 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2775.9 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No