Information card for entry 4027474

Structure parameters

• Formula: C26 H31 Cl3 N2 O5 S2
• Calculated formula: C26 H31 Cl3 N2 O5 S2
• SMILES: ClC(Cl)(Cl)C(=O)OC/C=C(C[C@@H](N[S@](=O)(=NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C)C=C(C)C)\C
• Title of publication: Intermolecular C-H Amination of Complex Molecules: Insights into the Factors Governing the Selectivity
• Authors of publication: Camille Lescot; Benjamin Darses; Florence Collet; Pascal Retailleau; Philippe Dauban
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7232 - 7240
• a: 6.285 ± 0.001 Å
• b: 17.836 ± 0.003 Å
• c: 27.578 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3091.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No