Information card for entry 1519004

Structure parameters

• Formula: C17 H23 N O2 S
• Calculated formula: C17 H23 N O2 S
• SMILES: S(=O)(=O)(N1C[C@@H]2CC[C@@H]3[C@]([C@H]2C3)(C)C1)c1ccc(cc1)C
• Title of publication: Visible-Light-Promoted Remote C(sp3)‒H Amidation and Chlorination
• Authors of publication: Qin, Qixue; Yu, Shouyun
• Journal of publication: Organic Letters
• Year of publication: 2015
• Pages of publication: 150408101742008
• a: 6.215 ± 0.0012 Å
• b: 12.921 ± 0.003 Å
• c: 20.161 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1619 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.119
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No