Information card for entry 4118510

Structure parameters

• Formula: C12 H15 Br Cl3 N O4 S
• Calculated formula: C12 H15 Br Cl3 N O4 S
• SMILES: Br[C@H]([C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(OC)cc1)C.Br[C@@H]([C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(OC)cc1)C
• Title of publication: Diastereotopos-Differentiation in the Rh-Catalyzed Amination of Benzylic Methylene Groups in the α-Position to a Stereogenic Center
• Authors of publication: Anike Nörder; Sarah A. Warren; Eberhardt Herdtweck; Stefan M. Huber; Thorsten Bach
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13524 - 13531
• a: 11.1241 ± 0.0004 Å
• b: 9.156 ± 0.0003 Å
• c: 17.8862 ± 0.0006 Å
• α: 90°
• β: 103.421 ± 0.0015°
• γ: 90°
• Cell volume: 1772 ± 0.11 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No