Information card for entry 4027476

Structure parameters

• Formula: C22 H23 N3 O8 S2
• Calculated formula: C22 H23 N3 O8 S2
• SMILES: S(=O)(=O)(N=[S@](=O)(N[C@H]1CCC(=C1)OC(=O)OCC=C)c1ccc(N(=O)=O)cc1)c1ccc(cc1)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: 5.7918 ± 0.0001 Å
• b: 17.1657 ± 0.0005 Å
• c: 25.058 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2491.27 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No