Information card for entry 1512075

Structure parameters

• Common name: 12226a
• Formula: C27 H30 N2 O3 S2
• Calculated formula: C27 H30 N2 O3 S2
• SMILES: S(=O)(N[C@@H](c1ccccc1)C#CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)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: 6.2139 ± 0.0007 Å
• b: 15.0497 ± 0.0017 Å
• c: 26.986 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2523.7 ± 0.5 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: 0.0617
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No