Information card for entry 7113025

Structure parameters

• Formula: C8 H8 N O2 S2
• Calculated formula: C8 H8 N O2 S2
• SMILES: S1[N]Sc2cc(c(cc12)OC)OC
• Title of publication: Synthesis and characterisation of 3,4-dialkoxy-substituted benzo-1,3,2-dithiazolyl radicals.
• Authors of publication: Alberola, Antonio; Eisler, Dana; Less, Robert J.; Navarro-Moratalla, Efren; Rawson, Jeremy M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 33
• Pages of publication: 6114 - 6116
• a: 9.153 ± 0.0002 Å
• b: 10.0183 ± 0.0002 Å
• c: 20.243 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1856.23 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No