Information card for entry 1516607

Structure parameters

• Formula: C11 H14 Br N O4 S
• Calculated formula: C11 H14 Br N O4 S
• SMILES: BrCCOc1ccc([C@]2(NS(=O)(=O)OC2)C)cc1
• Title of publication: Enantioselective Rhodium-Catalyzed Arylation of Cyclic N-Sulfamidate Alkylketimines: A New Access to Chiral β-Alkyl-β-aryl Amino Alcohols.
• Authors of publication: Chen, Ya-Jing; Chen, Ya-Heng; Feng, Chen-Guo; Lin, Guo-Qiang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3400 - 3403
• a: 6.8751 ± 0.0008 Å
• b: 8.4919 ± 0.001 Å
• c: 22.997 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1342.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No