Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Crystal Structure of Bithional Sulfoxide, $C_{12}H_6Cl_4O_3S$

비치오놀 설폭사이드, C12H6Cl4O3S의 결정구조

  • Published : 19940400

Abstract

The crystal stucture of bithional surfoxide, $C_{12}H_6Cl_4O_3S$, has been determined from 2295 independent reflections collected on an automated CAD-4 diffractometer with a graphite-monochromated $Mo-K\alpha$ radiation. The crystal belongs to the monoclinic, space group P2$_1$/n, with a unit cell dimensions a = 12.448(4), b = 9.740(1), c = $11.815(2)\AA$, $\beta$ = $100.06^{\circ}$, $\mu$ = 9.02 cm$^{-1}$, Dm = 1.76 g/cm$^3$, Dc = 1.75 g/cm$^3$, 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 $180^{\circ}.$ 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 $\AA$ for C(1) atom. The dihedral angle between two phenyl rings is $99.22^{\circ}.$ In the crystal structure, the molecules are packed with intermolecular-hydrogen bond of O(3)---H-O(2).

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References

  1. Acta. Cryst. v.B31 Domenicano, A.;Vaciago, A.;Coulson, C. A.
  2. PLUTO Program for Plotting Molecular and Crystal Structures Motherwell, W. D. S.;Clegg, W.
  3. Acta. Cryst. v.B31 Domenicano, A.;Vaciago, A.;Coulson, C. A.
  4. Acta. Cryst. v.2 Cox, E. C.;Gillot, R.;J. J. M.;Jeffrey, G. A.
  5. Acta Cryst. v.B40 Mo, F.;Hauback, B. C.;Winthen, S.
  6. SHELXS. Program for Crystal Structure Determination Sheldrick, G. M.
  7. SHELXS. Program for Crystal Structure Determination Sheldrick, G. M.
  8. International Tables of X-ray Crystallography v.IV
  9. J. Chem. Phys. v.42 Stewart, R. F.;Davidson, E. R.;Simpson, W. T.
  10. ORTEP Report ORNL-3794 Johnson, C. K.
  11. Bull. Korean Chem. Soc. v.11 Song, H.;Kim, E. S.;Shin, H. S.