Näytä suppeat kuvailutiedot

dc.contributor.authorNauha, Elisa
dc.contributor.authorOjala, Antti
dc.contributor.authorNissinen, Maija
dc.contributor.authorSaxell, Heidi
dc.date.accessioned2011-11-08T06:45:54Z
dc.date.available2012-06-08T21:45:03Z
dc.date.issued2011
dc.identifier.citationNauha, E., Ojala, A., Nissinen, M., & Saxell, H. (2011). Comparison of the polymorphs and solvates of two analogous fungicides—a case study of the applicability of a supramolecular synthon approach in crystal engineering. <em>CrystEngComm</em>, 13 (15), 4956-4964. <a href="http://dx.doi.org/10.1039/C1CE05077J">doi:10.1039/C1CE05077J</a> Retrieved from <a href="http://pubs.rsc.org/en/Content/ArticleLanding/2011/CE/c1ce05077j">http://pubs.rsc.org/en/Content/ArticleLanding/2011/CE/c1ce05077j</a>
dc.identifier.otherTUTKAID_46534
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/36905
dc.description.abstractThe polymorphism and solvate formation of thiophanate-ethyl (TE), a fungicidal active, were investigated by solvent crystallization and compared to a close analogue, thiophanate-methyl (TM). Four polymorphs and seven solvates of TE were found and structurally compared with the previously found two polymorphs and fourteen solvates of TM by analyzing the hydrogen bonding patterns and using fingerprint plots, packing coefficients and lattice energies. TE and TM have the same functional groups that can build identical supramolecular synthons. Despite the strong similarities, the polymorphs and solvates of the two actives show significant differences in hydrogen bonding and packing. The results demonstrate the challenges in using a supramolecular synthon approach, and promote the importance in finding methods to also make use of packing effects and lipophilic interactions in crystal engineering.
dc.language.isoeng
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofseriesCrystEngComm
dc.relation.urihttp://pubs.rsc.org/en/Content/ArticleLanding/2011/CE/c1ce05077j
dc.subject.otherpolymorphismen
dc.subject.othersolvateen
dc.subject.otherrystal formen
dc.subject.otherpolymorfiafi
dc.subject.othersolvaattifi
dc.subject.otherkidemuotofi
dc.titleComparison of the polymorphs and solvates of two analogous fungicides a case study of the applicability of a supramolecular synthon approach in crystal engineering
dc.typeArticle
dc.identifier.urnURN:NBN:fi:jyu-2011110811637
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineOrgaaninen kemiafi
dc.type.urihttp://purl.org/eprint/type/SubmittedJournalArticle
dc.identifier.doi10.1039/C1CE05077J
dc.date.updated2011-11-08T04:30:05Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange4956-4964
dc.relation.issn1466-8033
dc.relation.numberinseries15
dc.relation.volume13
dc.type.versionacceptedVersion
dc.rights.copyright© The Royal Society of Chemistry. This is an electronic final draft version of the article whose final and definitive form has been published in CrystEngcomm.
dc.rights.accesslevelopenAccessfi


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