Information card for entry 1553822

Structure parameters

• Formula: C19 H15 N3 O4
• Calculated formula: C19 H15 N3 O4
• SMILES: O(N1C(=O)c2c(C1=O)cccc2)C1(C(=NN(C1=O)c1ccccc1)C)C
• Title of publication: Selective cross-dehydrogenative C–O coupling of N-hydroxy compounds with pyrazolones. Introduction of the diacetyliminoxyl radical into the practice of organic synthesis
• Authors of publication: Krylov, Igor B.; Paveliev, Stanislav A.; Shelimov, Boris N.; Lokshin, Boris V.; Garbuzova, Irina A.; Tafeenko, Viktor A.; Chernyshev, Vladimir V.; Budnikov, Alexander S.; Nikishin, Gennady I.; Terent'ev, Alexander O.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 1947
• a: 16.2553 ± 0.0002 Å
• b: 8.3116 ± 0.0001 Å
• c: 24.8996 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3364.12 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No