Chemistry of Heterocyclic Compounds

, Volume 46, Issue 12, pp 1443–1448 | Cite as

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

  • Ya. P. Kovalskyi
  • V. V. Kinzhybalo
  • N. M. Karpiak
  • G. O. Marshalok
Article
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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.

Keywords

2,5-dimethyl-3,4-dihydro-2H-pyran-2-carboxylic acid quantum-chemical calculations MOPAC2009 RM1 single crystal X-ray diffraction analysis Winmostar 

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Copyright information

© Springer Science+Business Media, Inc. 2011

Authors and Affiliations

  • Ya. P. Kovalskyi
    • 1
  • V. V. Kinzhybalo
    • 2
  • N. M. Karpiak
    • 1
  • G. O. Marshalok
    • 1
  1. 1.Lviv National Polytechnic UniversityLvivUkraine
  2. 2.Wroclaw University, Chemical FacultyWroclawPoland

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