Information card for entry 4118513

Structure parameters

• Formula: C14 H15 Cl3 N2 O4 S
• Calculated formula: C14 H15 Cl3 N2 O4 S
• SMILES: ClC(Cl)(Cl)COS(=O)(=O)N[C@@H]1c2cc(OC)ccc2C[C@H](C1)C#N.ClC(Cl)(Cl)COS(=O)(=O)N[C@H]1c2cc(OC)ccc2C[C@@H](C1)C#N
• 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: 10.2165 ± 0.0003 Å
• b: 18.274 ± 0.0006 Å
• c: 10.12 ± 0.0003 Å
• α: 90°
• β: 111.332 ± 0.0012°
• γ: 90°
• Cell volume: 1759.92 ± 0.09 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No