Information card for entry 4027473

Structure parameters

• Formula: C29 H38 N2 O3 S2
• Calculated formula: C29 H38 N2 O3 S2
• 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: 5.8634 ± 0.0001 Å
• b: 16.1936 ± 0.0004 Å
• c: 29.196 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2772.15 ± 0.09 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No