Information card for entry 1518494

Structure parameters

• Formula: C18 H20 N2 O2 S
• Calculated formula: C18 H20 N2 O2 S
• SMILES: S(=O)(=O)(N(c1n(c2c(c1)cccc2C)C)C)c1ccc(cc1)C
• Title of publication: N-aminopyridinium salts as precursors for N-centered radicals - direct amidation of arenes and heteroarenes.
• Authors of publication: Greulich, Tobias W.; Daniliuc, Constantin G.; Studer, Armido
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 254 - 257
• a: 12.7796 ± 0.0003 Å
• b: 13.8018 ± 0.0004 Å
• c: 18.4448 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3253.32 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No