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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S0022286014002713
Description	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. 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)
Title	Conformational dimorphism of isochroman-1-ones in the solid state Conformational dimorphism of isochroman-1-ones in the solid state (en)
skos:prefLabel	Conformational dimorphism of isochroman-1-ones in the solid state Conformational dimorphism of isochroman-1-ones in the solid state (en)
skos:notation	RIV/70883521:28610/14:43871827!RIV15-MSM-28610___
http://linked.open...avai/riv/aktivita	P S
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0111), P(EE.2.3.20.0104), S
http://linked.open...iv/cisloPeriodika	Neuveden
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Kuřitka, Ivo Hanulíková, Barbora
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Tomáše Bati ve Zlíně / Univerzitní institut
http://linked.open...dnocenehoVysledku	8612
http://linked.open...ai/riv/idVysledku	RIV/70883521:28610/14:43871827
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Isochroman-1-one derivatives; Conformational polymorph; Adamantane (en)
http://linked.open.../riv/klicoveSlovo	Adamantane Conformational polymorph Isochroman-1-one derivatives
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[B09DC8541F85]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Structure
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Centre of Polymer Systems Advanced theoretical and experimental studies of polymer systems
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	1078
http://linked.open...iv/tvurceVysledku	Kuřitka, Ivo Nečas, Marek Dastychová, Lenka Vícha, Robert Babjaková, Eva Hanulíková, Barbora
issn	0022-2860
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.molstruc.2014.03.005
http://localhost/t...ganizacniJednotka	28610

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