Information card for entry 1503145

Structure parameters

• Formula: C14 H18 Cl3 N O6 S
• Calculated formula: C14 H18 Cl3 N O6 S
• SMILES: ClC(Cl)(Cl)COS(=O)(=O)N[C@@H](c1ccc(OC)cc1)[C@H](OC(=O)C)C.ClC(Cl)(Cl)COS(=O)(=O)N[C@H](c1ccc(OC)cc1)[C@@H](OC(=O)C)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: 22.6616 ± 0.0014 Å
• b: 6.417 ± 0.0003 Å
• c: 13.3006 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1934.17 ± 0.19 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 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: 0.0188
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No