Information card for entry 4119828

Structure parameters

• Formula: C14 H18 Br N O4 S
• Calculated formula: C14 H18 Br N O4 S
• SMILES: Br[C@H]([C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC1)CCC.Br[C@@H]([C@H]1N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC1)CCC
• 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: 6.0191 ± 0.0004 Å
• b: 32.638 ± 0.002 Å
• c: 8.3461 ± 0.0006 Å
• α: 90°
• β: 107.981 ± 0.003°
• γ: 90°
• Cell volume: 1559.52 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No