caa a22 4500 445875054 CHVBK 20180317145525.0 cr unu---uuuuu 170323e20110301xx s 000 0 eng 10.1007/s10593-011-0689-0 doi (NATIONALLICENCE)springer-10.1007/s10593-011-0689-0 X-ray diffraction and quantum-chemical analysis of a single crystal of 2,5-dimethyl-3,4-dihydro-2h-pyran-2-carboxylic acid [Elektronische Daten] [Ya. Kovalskyi, V. Kinzhybalo, N. Karpiak, G. Marshalok] 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. Springer Science+Business Media, Inc., 2011 2,5-dimethyl-3,4-dihydro-2H-pyran-2-carboxylic acid nationallicence quantum-chemical calculations nationallicence MOPAC2009 nationallicence RM1 nationallicence single crystal X-ray diffraction analysis nationallicence Winmostar nationallicence Kovalskyi Ya Lviv National Polytechnic University, 79013, Lviv, Ukraine aut Kinzhybalo V. Wroclaw University, Chemical Faculty, 50-383, Wroclaw, Poland aut Karpiak N. Lviv National Polytechnic University, 79013, Lviv, Ukraine aut Marshalok G. Lviv National Polytechnic University, 79013, Lviv, Ukraine aut Chemistry of Heterocyclic Compounds Springer US; http://www.springer-ny.com 46/12(2011-03-01), 1443-1448 0009-3122 46:12<1443 2011 46 10593 https://doi.org/10.1007/s10593-011-0689-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10593-011-0689-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kovalskyi Ya Lviv National Polytechnic University, 79013, Lviv, Ukraine aut NATIONALLICENCE 700 1- Kinzhybalo V. Wroclaw University, Chemical Faculty, 50-383, Wroclaw, Poland aut NATIONALLICENCE 700 1- Karpiak N. Lviv National Polytechnic University, 79013, Lviv, Ukraine aut NATIONALLICENCE 700 1- Marshalok G. Lviv National Polytechnic University, 79013, Lviv, Ukraine aut NATIONALLICENCE 773 0- Chemistry of Heterocyclic Compounds Springer US; http://www.springer-ny.com 46/12(2011-03-01), 1443-1448 0009-3122 46:12<1443 2011 46 10593 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer