Information card for entry 7151789

Structure parameters

• Common name: (Z)-1,1,3,3-tetraoxidonaphtho(1,8-d,e)(1,3,2)dithiazin-2-yl N- (2-cyanopropan-2-yl)isobutyimidate
• Chemical name: (Z)-1,1,3,3-tetraoxidonaphtho[1,8-d,e][1,3,2]dithiazin-2-yl N-(2-cyanopropan-2-yl)isobutyimidate
• Formula: C18 H19 N3 O5 S2
• Calculated formula: C18 H19 N3 O5 S2
• SMILES: c12c3cccc1cccc2S(=O)(=O)N(OC(=N\C(C)(C)C#N)/C(C)C)S3(=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: 15.1983 ± 0.0015 Å
• b: 8.5889 ± 0.0007 Å
• c: 15.6813 ± 0.0015 Å
• α: 90°
• β: 95.42 ± 0.01°
• γ: 90°
• Cell volume: 2037.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No