Information card for entry 1555133

Structure parameters

• Formula: C14 H18 Br N O4 S
• Calculated formula: C14 H18 Br N O4 S
• SMILES: Br[C@H]([C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C(=O)OCC1)CC
• 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: 6.4495 ± 0.0013 Å
• b: 15.276 ± 0.003 Å
• c: 8.0516 ± 0.0016 Å
• α: 90°
• β: 96.47 ± 0.03°
• γ: 90°
• Cell volume: 788.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0253
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No