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*
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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.
Keywords1,3-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
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