EXPERIMENTAL
3-Cyano-4-[2-(4-methoxyphenyl)vinyl]-6,6-dimethyl-5,6-dihydro-2H-pyran (1) was synthesized by the
procedure reported in [3]. Monocrystals of the trans and cis isomers of the compound were obtained by
recrystallization of the reaction products from ethyl alcohol.
Quantum-chemical calculations were carried out by the AM1 method [11] using the MOPAC2007 set of
programs [12]. The optimized structures are minimum points on the potential energy surface of the molecular
systems.
The diffraction picture for monocrystals was obtained on a Bruker-Nonius KappaCCD automatic X-ray
diffractometer. Interpretation of the crystal structure was carried out by the method developed previously in the
Latvian Institute of Organic Synthesis [13]. The initial R-factor (after interpretation) obtained for the models of
the structures was 25-30%. Further refinement was effected with a full matrix least squares method in an
anisotropic approximation for all non-hydrogen atoms using the maXus set of programs [14]. Positions of
hydrogen atoms were localized on the basis of Fourier difference syntheses of electron density and were refined
in an isotropic approximation using a "rider" model. The crystallographic characteristics of the compound 1
isomers and the structural refinement parameters are given in Table 3.
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