Information card for entry 4027475

Structure parameters

• Formula: C29 H38 N2 O3 S2
• Calculated formula: C29 H38 N2 O3 S2
• SMILES: S(=O)(=NS(=O)(=O)c1ccc(cc1)C)(N1[C@@]2(CC[C@@H]3[C@@H](C(=C)CC[C@@H]12)CC3(C)C)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: 13.0891 ± 0.0004 Å
• b: 9.7802 ± 0.0003 Å
• c: 22.77 ± 0.0016 Å
• α: 90°
• β: 96.735 ± 0.007°
• γ: 90°
• Cell volume: 2894.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1101
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No