Information card for entry 7151787

Structure parameters

• Common name: 2-hydroxynaphtho(1,8-de)(1,3,2)dithiazine 1,1,3,3-tetraoxide monohydrate
• Chemical name: 2-hydroxynaphtho[1,8-de][1,3,2]dithiazine 1,1,3,3-tetraoxide monohydrate
• Formula: C10 H9 N O6 S2
• Calculated formula: C10 H9 N O6 S2
• SMILES: c12cccc3c1c(ccc3)S(=O)(=O)N(O)S2(=O)=O.O
• 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: 6.9698 ± 0.0002 Å
• b: 9.4671 ± 0.0003 Å
• c: 17.75 ± 0.0004 Å
• α: 90°
• β: 94.399 ± 0.002°
• γ: 90°
• Cell volume: 1167.76 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No