Skip to main content
SpringerLink
Log in

Crystal and molecular structure of 0,0,0-propan-1,2,3-trithionobenzoate (3TBZ): Implication for thermally induced solid-state transformation of 3TBZ

  • Published:
Journal of Crystallographic and Spectroscopic Research Aims and scope Submit manuscript

Abstract

The crystal and molecular structure of 0,0,0-propan-1,2,3-trithiobenzoate (3TBZ) has been determined by direct methods. Crystals are monoclinic,a=6.810(2),b=35.950(2),c=9.415(2) Å,β=94.78(2)°, space group P21/c,Z=4. The structure was refined using full-matrix least-squares toR=0.078,R w=0.064, 1957 reflections CuK α radiation, λ=1.5418 Å. The molecule has one relatively short S---C (methylene) intramolecular distance, S(2)---C(38)=3.440(4)Å, approximately 1.5 Å less than the shortest S---C distance observed in related crystal structures. An hypothesis related to this short contact is proposed in order to account for the unusual pyrolitic behavior of this compound in the solid state.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  • Birkbeck College; Hedgley, E. J. (1981) Preparation of Organic Sulphur Compounds. Patent Spec. 1 589 128, Patent Office, London.

  • Das, M. (1978) Studies of the chemistry of some sulphur-containing esters. M. Phil. Thesis, University of London.

  • Eeny (1974) Potential energy program. (S. Motherwell, University of Cambridge).

  • Kopfmann, G., and Huber, R. (1968)Acta Cryst. A 24, 348.

    Google Scholar 

  • Momany, F. A., McGuire, R. F., and Scheraga, H. A. (1972)J. Phys. Chem. 76, 375.

    Google Scholar 

  • Momany, F. A., Caruthers, L. M., McGuire, R. F., and Scheraga, H. A. (1974)J. Phys. Chem. 78, 1595.

    Google Scholar 

  • Moore, J. C. (1985) Polymorphism of 4-methyl-2-nitroacetanilide, and a study of structural differences between some closely related thionsbenzoate compounds. Ph.D. Thesis, University of London.

  • Moore, J. G., and Palmer, R. A. (1991) In preparation.

  • North, A. C. T., Phillips, D. C., and Mathews, S. S. (1968)Acta Cryst. A 24, 351.

    Google Scholar 

  • Pluto (1978), Program for plotting molecular and crystal structures. (W. D. S. Motherwell and W. Clegg, University of Cambridge).

  • Rollet, J. S. (1965)Computing Methods in Crystallography. (Pergamon Press, Oxford), p. 22.

    Google Scholar 

  • Shelx (1976) Program for crystal structure determination. (G. Sheldrick, University of Cambridge).

  • Tickle, I. J. (1979) Personal Communication.

  • Xanadu (1976), Program for crystallographic calculations. (P. Roberts and G. Sheldrick, University of Cambridge).

Download references

Author information

Authors and Affiliations

  1. Department of Crystallography, Birkbeck College, Malet Street, WC1E 7HX, London, UK

    John C. Moore & Rex A. Palmer

Authors
  1. John C. Moore
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Rex A. Palmer
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Moore, J.C., Palmer, R.A. Crystal and molecular structure of 0,0,0-propan-1,2,3-trithionobenzoate (3TBZ): Implication for thermally induced solid-state transformation of 3TBZ. Journal of Crystallographic and Spectroscopic Research 21, 511–518 (1991). https://doi.org/10.1007/BF01160668

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF01160668

Keywords

Search

Navigation