Information card for entry 7154326

Structure parameters

• Formula: C20 H24 Br N O5 S2
• Calculated formula: C20 H24 Br N O5 S2
• SMILES: Br[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H](NS(=O)(=O)c1ccc(cc1)C)/C=C/C
• Title of publication: Enantioselective 6-endo bromoaminocyclization of 2,4-dienyl N-tosylcarbamates catalyzed by a chiral phosphine oxide-Sc(OTf)3 complex. A dramatic additive effect.
• Authors of publication: Huang, Hu; Pan, Hongjie; Cai, Yudong; Liu, Mao; Tian, Hua; Shi, Yian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3566 - 3570
• a: 5.6597 ± 0.0012 Å
• b: 15.69 ± 0.003 Å
• c: 24.567 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2181.6 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0546
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No