STRUCTURAL STUDY OF 5-CYANO-6-METHOXY-3-METHYL-3,4-DIHYDRO-2-PYRIDONE

被引：0
|
作者：
BORRELL, JI
TEIXIDO, J
MARTINEZTEIPEL, B
BUSQUETS, N
SERRA, B
ALVAREZLARENA, A
PINIELLA, JF
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来源：
AFINIDAD | 1993年 / 50卷 / 448期
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The structure of 5-cyano-6-methoxy-3-methyl-3,4-dihydro-2-pyridone (3d) has been studied both in he solid state (X-ray diffraction) and in solution (H-1 NMR). Semiempirical calculations (AM1 and PM3) were also performed. The monocrystal (spatial group P-1, Z = 2) exhibits disorder, the R and S enantiomers being present in the asymmetric unit with a site occupation factor of 0.5. Both enantiomers show two similar conformations with a quasi-equatorial C3 methyl group. The semiempirical calculations agree with the structure and reactivity observed for 3d. A study of the coupling constants in the H-1 NMR spectrum of 3d has revealed that the major conformation present in solution coincides with that observed in the solid state.
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页码：411 / 419
页数：9
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