Information card for entry 1503143

Structure parameters

• Formula: C18 H20 Cl3 N O6 S2
• Calculated formula: C18 H20 Cl3 N O6 S2
• SMILES: ClC(Cl)(Cl)COS(=O)(=O)N[C@@H](c1ccc(OC)cc1)[C@H](S(=O)(=O)c1ccccc1)C.ClC(Cl)(Cl)COS(=O)(=O)N[C@H](c1ccc(OC)cc1)[C@@H](S(=O)(=O)c1ccccc1)C
• Title of publication: Acyclic stereocontrol in the catalytic C-H amination of benzylic methylene groups.
• Authors of publication: Nörder, Anike; Herrmann, Pavel; Herdtweck, Eberhard; Bach, Thorsten
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 3690 - 3692
• a: 11.6761 ± 0.0004 Å
• b: 20.3879 ± 0.0007 Å
• c: 9.3747 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2231.66 ± 0.13 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No