Information card for entry 7154325

Structure parameters

• Formula: C13 H21 N O4 S
• Calculated formula: C13 H21 N O4 S
• SMILES: S(=O)(=O)(N[C@H](/C=C/C)CCO)c1ccc(C)cc1.O
• 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: 10.036 ± 0.002 Å
• b: 7.3432 ± 0.0015 Å
• c: 10.826 ± 0.002 Å
• α: 90°
• β: 111.23 ± 0.03°
• γ: 90°
• Cell volume: 743.7 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No