Information card for entry 7154320

Structure parameters

• Formula: C14 H16 Br N O4 S
• Calculated formula: C14 H16 Br N O4 S
• SMILES: Br[C@@H]1[C@H](N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC1)/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: 8.0644 ± 0.0006 Å
• b: 11.5331 ± 0.001 Å
• c: 8.2552 ± 0.0008 Å
• α: 90°
• β: 95.154 ± 0.005°
• γ: 90°
• Cell volume: 764.69 ± 0.11 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: 0.0264
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No