X-RAY DIFFRACTION AND QUANTUM-CHEMICAL ANALYSIS OF A SINGLE CRYSTAL OF 2,5-DIMETHYL-3,4-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

被引：1
|
作者：
Kovalskyi, Ya. P. [1 ]
Kinzhybalo, V. V. [2 ]
Karpiak, N. M. [1 ]
Marshalok, G. O. [1 ]
机构：
[1] Lviv Natl Polytech Univ, UA-79013 Lvov, Ukraine
[2] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland
来源：
CHEMISTRY OF HETEROCYCLIC COMPOUNDS | 2011年 / 46卷 / 12期
关键词：
2,5-dimethyl-3,4-dihydro-2H-pyran-2-carboxylic acid; quantum-chemical calculations; MOPAC2009; RM1; single crystal X-ray diffraction analysis; Winmostar;
D O I：
10.1007/s10593-011-0689-0
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The structure of synthesized 2,5-dimethyl-3,4-dihydro-2H-pyran-2-carboxylic acid was investigated by the single crystal X-ray diffraction analysis method. It was established that the molecule of the acid exists in the form of the endo isomer while the single crystal exists as a racemate of the two enantiomeric endo stereomers. Quantum-chemical calculations of a model of the macrocell of the acid by means of the semiempirical MOPAC2009 program agree well with the X-ray diffraction data.
引用
收藏
页码：1443 / 1448
页数：6
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