Information card for entry 1518493

Structure parameters

• Common name: TOG579B
• Formula: C15 H10 Cl N O3
• Calculated formula: C15 H10 Cl N O3
• SMILES: N1(C(=O)c2ccccc2C1=O)c1c(OC)ccc(c1)Cl
• 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: 8.5347 ± 0.0002 Å
• b: 14.9824 ± 0.0004 Å
• c: 10.2813 ± 0.0002 Å
• α: 90°
• β: 96.632 ± 0.0009°
• γ: 90°
• Cell volume: 1305.88 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No