Information card for entry 4027472

Structure parameters

• Formula: C24 H30 N2 O3 S2
• Calculated formula: C24 H30 N2 O3 S2
• SMILES: [S@@](=O)(N[C@H]1C=C(C[C@H]2[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: 21.3898 ± 0.0014 Å
• b: 9.7688 ± 0.0008 Å
• c: 12.5363 ± 0.0009 Å
• α: 90°
• β: 109.462 ± 0.005°
• γ: 90°
• Cell volume: 2469.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No