Information card for entry 1542725

Structure parameters

• Formula: C17 H16 Br N O4 S
• Calculated formula: C17 H16 Br N O4 S
• SMILES: Br[C@@H]1[C@H](N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC1)c1ccccc1
• 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: 7.819 ± 0.002 Å
• b: 11.246 ± 0.003 Å
• c: 9.64 ± 0.002 Å
• α: 90°
• β: 94.539 ± 0.004°
• γ: 90°
• Cell volume: 845 ± 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: 0.0316
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No