Information card for entry 7151788

Structure parameters

• Common name: 2-hydroxynaphtho(1,8-de)(1,3,2)dithiazine 1,1,3,3-tetraoxide ethyl acetate
• Chemical name: 2-hydroxynaphtho[1,8-de][1,3,2]dithiazine 1,1,3,3-tetraoxide ethyl acetate
• Formula: C14 H15 N O7 S2
• Calculated formula: C14 H15 N O7 S2
• SMILES: c12cccc3cccc(c13)S(=O)(=O)N(O)S2(=O)=O.CC(=O)OCC
• Title of publication: In search of a new class of stable nitroxide: synthesis and reactivity of a peri-substituted N,N-bissulfonylhydroxylamine.
• Authors of publication: Patel, Bhaven; Carlisle, Julie; Bottle, Steven E.; Hanson, Graeme R.; Kariuki, Benson M.; Male, Louise; McMurtrie, John C.; Spencer, Neil; Grainger, Richard S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2336 - 2344
• a: 14.1894 ± 0.0003 Å
• b: 7.1236 ± 0.0002 Å
• c: 18.0588 ± 0.0004 Å
• α: 90°
• β: 112.627 ± 0.001°
• γ: 90°
• Cell volume: 1684.88 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No