Advertisement

Chemistry of Heterocyclic Compounds

, Volume 45, Issue 5, pp 531–535 | Cite as

Investigation of the structure and prediction of the biological activity of 1,3-bis(3-cyano-6,6-dimethyl- 2-oxo-5,6-dihydro-2H-pyran-4-yl)- 2-(4-methoxyphenyl)propane*

  • M. FleisherEmail author
  • S. Belyakov
  • D. Jansone
  • V. Poroikov
  • L. Leite
  • E. Lukevics
Article

Single crystals of 1,3-bis(3-cyano-6,6-dimethyl-2-oxo-5,6-dihydro-2H-pyran-4-yl)-2-(4-methoxyphenyl)- propane were prepared, and an X-ray crystallographic analysis was performed. The compound has a molecular structure belonging to the C1 symmetry group. The heterocyclic rings are in a distorted half-chair conformation. The crystal packing is formed by centrosymmetric dimers, in which the heterocycles turned toward the inversion center are antiparallel. The biological activity of the compound was predicted by the PASS computer system.

Keywords

1,3-bis(3-cyano-6,6-dimethyl-2-oxo-5,6-dihydro-2H-pyran-4-yl)-2-(4-methoxyphenyl)-propane X-ray structural analysis PM6 PASS 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    L. Leite, D. Jansone, M. Fleisher, H. Kazhoka, J. Popelis, N. Veretennikova, I. Shestakova, I. Domracheva, and E. Lukevics, Khim. Geterotsikl. Soedin., 839 (2004). [Chem. Heterocycl. Comp., 40, 715 (2004)].Google Scholar
  2. 2.
    J. J. P. Stewart, J. Mol. Model., 13, 1173 (2007).CrossRefGoogle Scholar
  3. 3.
    V. V. Poroikov, D. A. Filimonov, W.-D. Ihlenfeldt, T. A. Gloriozova, A. A. Lagunin, Yu. V. Borodina, A. V. Stepanchikova, and M. C. Nicklaus, J. Chem. Inf. Comput. Sci., 43, 228 (2003).Google Scholar
  4. 4.
    D. A. Filimonov and V. V. Poroikov, Ros. Khim. Zh., 50, № 2, 66 (2006).Google Scholar
  5. 5.
    J. J. P. Stewart, Program Package MOPAC2007. http://www.MOPAC2007.com
  6. 6.
    A. F. Mishnev and S. V. Belyakov, Kristallografiya, 33, 835 (1988).Google Scholar
  7. 7.
    S. Maskay, C. J. Gilmore, C. Edwards, N. Stewart, and K. Shankland. maXus. Computer Program for the Solution and Refinement of Crystal Structures, Bruker Nonius, 1999, The Netherlands, MacScience, Japan & The Univ. of Glasgow.Google Scholar

Copyright information

© Springer Science+Business Media, Inc. 2009

Authors and Affiliations

  • M. Fleisher
    • 1
    Email author
  • S. Belyakov
    • 1
  • D. Jansone
    • 1
  • V. Poroikov
    • 2
  • L. Leite
    • 1
  • E. Lukevics
    • 1
  1. 1.Latvian Institute of Organic SynthesisRigaLatvia
  2. 2.V. N. Orekhovich Institute of Biomedical ChemistryRussian Academy of Medical SciencesMoscowRussia

Personalised recommendations