Information card for entry 4118512

Structure parameters

• Formula: C15 H18 Cl3 N O6 S
• Calculated formula: C15 H18 Cl3 N O6 S
• SMILES: ClC(Cl)(Cl)COS(=O)(=O)N[C@@H]1c2cc(OC)ccc2C[C@H](C1)C(=O)OC.ClC(Cl)(Cl)COS(=O)(=O)N[C@H]1c2cc(OC)ccc2C[C@@H](C1)C(=O)OC
• 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: 6.0092 ± 0.0002 Å
• b: 10.834 ± 0.0003 Å
• c: 14.5195 ± 0.0004 Å
• α: 88.5906 ± 0.0014°
• β: 78.7501 ± 0.0011°
• γ: 80.8585 ± 0.0012°
• Cell volume: 915.31 ± 0.05 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No