Information card for entry 1555134

Structure parameters

• Formula: C20 H23 Br Cl N O4 S
• Calculated formula: C20 H23 Br Cl N O4 S
• SMILES: [C@@H]([C@H](CC)Br)(NS(=O)(=O)c1ccc(cc1)C)CCOC(=O)c1c(Cl)cccc1
• Title of publication: Enantioselective 6-exo-Bromoaminocyclization of Homoallylic N-Tosylcarbamates Catalyzed by a Novel Monophosphine-Sc(OTf)3 Complex.
• Authors of publication: Liu, Weigang; Pan, Hongjie; Tian, Hua; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 3956 - 3959
• a: 7.6751 ± 0.0015 Å
• b: 12.59 ± 0.003 Å
• c: 22.275 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2152.4 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No