Information card for entry 1542722

Structure parameters

• Formula: C17 H13 Br F3 N O4 S
• Calculated formula: C17 H13 Br F3 N O4 S
• SMILES: Br[C@@H]1[C@H](N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC1)c1c(F)cc(F)cc1F
• 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: 14.6 ± 0.004 Å
• b: 14.941 ± 0.004 Å
• c: 16.318 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3559.6 ± 1.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No