Information card for entry 4027471

Structure parameters

• Formula: C24 H30 N2 O3 S2
• Calculated formula: C24 H30 N2 O3 S2
• SMILES: [S@@](=O)(N[C@H]1C=C([C@H]2C[C@@H]1C2(C)C)C)(=NS(=O)(=O)c1ccc(cc1)C)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: 11.5299 ± 0.0008 Å
• b: 10.2662 ± 0.0004 Å
• c: 11.8713 ± 0.0008 Å
• α: 90°
• β: 119.144 ± 0.008°
• γ: 90°
• Cell volume: 1227.29 ± 0.16 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No