Information card for entry 1542723

Structure parameters

• Formula: C16 H18 Br N O3 S
• Calculated formula: C16 H18 Br N O3 S
• SMILES: Br[C@H]([C@H](NS(=O)(=O)c1ccc(cc1)C)c1ccccc1)CO
• Title of publication: Phosphine Oxide-Sc(OTf)3 Catalyzed Highly Regio- and Enantioselective Bromoaminocyclization of (E)-Cinnamyl Tosylcarbamates. An Approach to a Class of Synthetically Versatile Functionalized Molecules.
• Authors of publication: Pan, Hongjie; Huang, Hu; Liu, Weigang; Tian, Hua; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 896
• a: 5.9781 ± 0.0018 Å
• b: 19.198 ± 0.006 Å
• c: 7.657 ± 0.002 Å
• α: 90°
• β: 108.46 ± 0.003°
• γ: 90°
• Cell volume: 833.6 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No