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Conformational dimorphism of isochroman-1-ones in the solid state

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dc.title Conformational dimorphism of isochroman-1-ones in the solid state en
dc.contributor.author Babjaková, Eva
dc.contributor.author Hanulíková, Barbora
dc.contributor.author Dastychová, Lenka
dc.contributor.author Kuřitka, Ivo
dc.contributor.author Nečas, Marek
dc.contributor.author Vícha, Robert
dc.relation.ispartof Journal of Molecular Structure
dc.identifier.issn 0022-2860 Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2014
utb.relation.volume 1078
dc.citation.spage 106
dc.citation.epage 113
dc.type article
dc.language.iso en
dc.publisher Elsevier
dc.identifier.doi 10.1016/j.molstruc.2014.03.005
dc.relation.uri https://www.sciencedirect.com/science/article/pii/S0022286014002713
dc.subject Adamantane en
dc.subject Conformational polymorph en
dc.subject Isochroman-1-one derivatives en
dc.description.abstract Isochroman-1-one derivatives, which are relatives of coumarins, display a broad spectrum of biological activity; therefore, these derivatives attract the attention of chemists. A series of new isochroman-1-ones were prepared by the reaction of benzyl-derived Grignard reagents with acyl chlorides. All of the prepared compounds were characterized using single-crystal X-ray diffraction as well as FT-IR, NMR and MS techniques. Single crystal X-ray diffraction analysis revealed that the isochromanones can adopt two distinct conformations in the solid state. For one of the compounds, two polymorphs with unique forms crystallized separately under different temperatures. The packing of all of the examined crystals is stabilized via weak intramolecular C-H⋯π and/or C-H⋯O interactions. Although the closed conformer was predominantly found in the actual crystals, the open conformer is thermochemically more stable for all of the examined compounds according to DFT calculations. en
utb.faculty University Institute
utb.faculty Faculty of Technology
dc.identifier.uri http://hdl.handle.net/10563/1003911
utb.identifier.obdid 43872046
utb.identifier.scopus 2-s2.0-84908172724
utb.identifier.wok 000343845100012
utb.identifier.coden JMOSB
utb.source j-scopus
dc.date.accessioned 2014-11-25T08:53:25Z
dc.date.available 2014-11-25T08:53:25Z
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Babjaková, Eva
utb.contributor.internalauthor Hanulíková, Barbora
utb.contributor.internalauthor Dastychová, Lenka
utb.contributor.internalauthor Kuřitka, Ivo
utb.contributor.internalauthor Vícha, Robert
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