Information card for entry 4104787

Structure parameters

• Formula: C19 H21 N O4 S
• Calculated formula: C19 H21 N O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.c1cccc2oc3C[C@@H](C)CC[n+]3c12
• Title of publication: Aromatic Heterocycles as Activating Groups for Asymmetric Conjugate Addition Reactions. Enantioselective Copper-Catalyzed Reduction of 2-Alkenylheteroarenes
• Authors of publication: Leszek Rupnicki; Aakarsh Saxena; Hon Wai Lam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10386 - 10387
• a: 6.7723 ± 0.0004 Å
• b: 14.7754 ± 0.0009 Å
• c: 18.9647 ± 0.001 Å
• α: 110.205 ± 0.003°
• β: 100.064 ± 0.003°
• γ: 90.673 ± 0.004°
• Cell volume: 1748.15 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No