Abstract
The crystal structure of 1-phenyl-6-(phenylthio)-3H-2,1,3-benzoxathiazolium-3-olate, C18H13NO2S2, has been determined by X-ray single crystal diffraction. The crystals are monoclinic, space groupP21,Z = 2, witha = 8.757(2),b = 8.428(2),c = 11.332(3) Å, and β = 101.34(2) °. All intensity measurements were made at room temperature on an Enraf-Nonius CAD-4 automatic diffractometer using monochromatized, MoKα radiation. The final agreement factorR was 0.029 for 1465 contributing reflections. The nitrophenyl moiety is essentially planar, and the two phenylthio rings are canted at 74 ° and 87 ° to it. There is a possible nonbonded attraction between the nitro group and theortho-sulfur.
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Korp, J.D., Bernal, I., Miller, R.F. et al. Crystal and molecular structure of 1-phenyl-6-(phenylthio)-3H-2,1,3-benzoxathiazolium-3-olate. Journal of Crystal and Molecular Structure 8, 127–140 (1978). https://doi.org/10.1007/BF01370423
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DOI: https://doi.org/10.1007/BF01370423