Information card for entry 1512076

Structure parameters

• Common name: 13013a
• Formula: C16 H20 N2 O3 S
• Calculated formula: C16 H20 N2 O3 S
• SMILES: S(=O)(N[C@H](c1ccccc1)C#CN1C(=O)OCC1)C(C)(C)C
• Title of publication: A Highly Stereoselective Addition of Lithiated Ynamides to Ellman‒Davis ChiralN-tert-Butanesulfinyl Imines
• Authors of publication: Wang, Xiao-Na; Hsung, Richard P.; Qi, Rui; Fox, Sierra K.; Lv, Ming-Can
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2514
• a: 5.9941 ± 0.0007 Å
• b: 15.9821 ± 0.0019 Å
• c: 16.971 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No