Molecular and crystal structure of 4,6,6-trimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile and 4,6,6-trimethyl-2-oxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
- 47 Downloads
Single crystals of 4,6,6-trimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile and 4,6,6-trimethyl-2-oxo-1,2,5,6-tetrahydropyridine-3-carbonitrile were prepared and submitted to X-ray diffraction analysis. Both compounds have a molecular structure belonging to the C1 symmetry group. The heterocyclic rings are in a distorted envelope conformation. The crystals belong to the monoclinic system and each contain four molecules in the unit cell. In the crystal the pyridine derivative exists in the form of centrosymmetric dimers stabilized by intermolecular hydrogen bonds between the oxygen atoms of the carbonyl group and the hydrogen atom at the nitrogen atom of the ring.
Keywords4,6,6-trimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile 4,6,6-trimethyl-2-oxo-1,2,5,6-tetrahydropyridine-3-carbonitrile AM1 method X-ray crystallographic analysis
Unable to display preview. Download preview PDF.
- 2.D. Jansone, L. Leite, M. Fleisher, J. Popelis, I. Mazheika, E. Lukevics, G. Melikyan, and A. Avetisyan, Khim. Geterotsikl. Soedin., 298 (1998). [Chem. Heterocycl. Comp., 34, 267 (1998)].Google Scholar
- 3.L. Leite, D. Yansone, 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
- 4.D. Jansone, M. Fleisher, G. Andreeva, L. Leite, and E. Lukevics, Khim. Geterotsikl. Soedin., 1863 (2005). [Chem. Heterocycl. Comp., 41, 1537 (2005)].Google Scholar
- 6.L. N. Kuleshova and P. M. Zorkii, Acta Cryst, B37, 1363 (1981).Google Scholar
- 7.J. J. P. Stewart, Program Package MOPAC2007. http://www.MOPAC2007.com.
- 8.A. F. Mishnev and S. V. Belyakov, Kristallografiya, 33, 835 (1988).Google Scholar
- 9.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, Netherlands, MacScience, Japan, The University of Glasgow.Google Scholar