Information card for entry 4119826

Structure parameters

• Formula: C13 H16 Br N O4 S
• Calculated formula: C13 H16 Br N O4 S
• SMILES: Br[C@H](CC)[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC1
• Title of publication: Enantioselective Bromoaminocyclization of Allyl N-Tosylcarbamates Catalyzed by a Chiral Phosphine-Sc(OTf)3 Complex
• Authors of publication: Deshun Huang; Xiaoqin Liu; Lijun Li; Yudong Cai; Weigang Liu; Yian Shi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8101 - 8104
• a: 7.9326 ± 0.0016 Å
• b: 13.758 ± 0.003 Å
• c: 27.001 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2946.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No