Information card for entry 7154324

Structure parameters

• Formula: C13 H19 N O4 S
• Calculated formula: C13 H19 N O4 S
• SMILES: S(=O)(=O)(N[C@H]([C@H](O)/C=C/C)CO)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]([C@@H](O)/C=C/C)CO)c1ccc(cc1)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: 7.714 ± 0.002 Å
• b: 8.924 ± 0.003 Å
• c: 11.423 ± 0.003 Å
• α: 76.922 ± 0.012°
• β: 75.224 ± 0.012°
• γ: 74.066 ± 0.012°
• Cell volume: 720.7 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No