Information card for entry 1503144

Structure parameters

• Formula: C12 H15 Cl3 N2 O6 S
• Calculated formula: C12 H15 Cl3 N2 O6 S
• SMILES: ClC(Cl)(Cl)COS(=O)(=O)N[C@@H](c1ccc(OC)cc1)[C@H](N(=O)=O)C.ClC(Cl)(Cl)COS(=O)(=O)N[C@H](c1ccc(OC)cc1)[C@@H](N(=O)=O)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: 9.1997 ± 0.0004 Å
• b: 19.5983 ± 0.0008 Å
• c: 9.8197 ± 0.0004 Å
• α: 90°
• β: 95.769 ± 0.002°
• γ: 90°
• Cell volume: 1761.51 ± 0.13 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No