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KMID : 1059519940380040283
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Journal of the Korean Chemical Society
1994 Volume.38 No. 4 p.283 ~ p.287
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Crystal Structure of Bithional Sulfoxide, C12H6Cl4O3S
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Shin Hyun-So
Song Hyun
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Abstract
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The crystal stucture of bithional surfoxide, C12H6Cl4O3S, has been determined from 2295 independent reflections collected on an automated CAD-4 diffractometer with a graphite-monochromated Mo-Kα radiation. The crystal belongs to the monoclinic, space group P21/n, with a unit cell dimensions a = 12.448(4), b = 9.740(1), c = 11.815(2)Å, β = 100.06°, μ = 9.02 cm-1, Dm = 1.76 g/cm3, Dc = 1.75 g/cm3, F(000) = 744, and Z = 4. The structure was solved by the direct method and refined by the least-squares method. The final R values was 0.037 for 2295 independent reflections. Overall conformation of the molecule is folded with respect to central surfur atom. Comparing with the molecular conformation of bithional, one of phenyl rings was swinged with about 180°. This conformational change in the molecule results in the existance of intramolecular-hydrogen bond of S-O(3)---H-O(1) type and its steric hindrance between this moiety and the other phenyl ring. The two best planes of the phenyl rings have a maximum deviation of 0.009 Å for C(1) atom. The dihedral angle between two phenyl rings is 99.22°. In the crystal structure, the molecules are packed with intermolecular-hydrogen bond of O(3)---H-O(2).
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