X-ray diffraction and quantum-chemical analysis of a single crystal of 2,5-dimethyl-3,4-dihydro-2h-pyran-2-carboxylic acid

Autor:	N. M. Karpiak, Ya. P. Kovalskyi, V. V. Kinzhybalo, G. O. Marshalok
Rok vydání:	2011
Předmět:	chemistry.chemical_classification Quantum chemical Diffraction Crystallography chemistry.chemical_compound chemistry Pyran Carboxylic acid Organic Chemistry X-ray crystallography Molecule Enantiomer Single crystal
Zdroj:	Chemistry of Heterocyclic Compounds. 46:1443-1448
ISSN:	1573-8353 0009-3122
DOI:	10.1007/s10593-011-0689-0
Popis:	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.
Databáze:	OpenAIRE
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