Information card for entry 7151790

Structure parameters

• Common name: 4-butyl-2-hydroxynaphtho(1,8-de)(1,3,2)dithiazine 1,1,3,3- tetraoxide monohydrate
• Chemical name: 4-butyl-2-hydroxynaphtho[1,8-de][1,3,2]dithiazine 1,1,3,3-tetraoxide monohydrate
• Formula: C14 H17 N O6 S2
• Calculated formula: C14 H17 N O6 S2
• 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: 12.0422 ± 0.0014 Å
• b: 13.3971 ± 0.0013 Å
• c: 21.306 ± 0.003 Å
• α: 72.268 ± 0.007°
• β: 81.717 ± 0.004°
• γ: 74.535 ± 0.007°
• Cell volume: 3148.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2695
• Residual factor for significantly intense reflections: 0.1509
• Weighted residual factors for significantly intense reflections: 0.2496
• Weighted residual factors for all reflections included in the refinement: 0.3157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No