Comparison of the polymorphs and solvates of two analogous fungicides a case study of the applicability of a supramolecular synthon approach in crystal engineering

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dc.contributor.author Nauha, Elisa
dc.contributor.author Ojala, Antti
dc.contributor.author Nissinen, Maija
dc.contributor.author Saxell, Heidi
dc.date.accessioned 2011-11-08T06:45:54Z
dc.date.available 2012-06-08T21:45:03Z
dc.date.issued 2011
dc.identifier.citation Nauha, 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. CrystEngComm, 13 (15), 4956-4964. doi:10.1039/C1CE05077J Retrieved from http://pubs.rsc.org/en/Content/ArticleLanding/2011/CE/c1ce05077j
dc.identifier.issn 1466-8033
dc.identifier.other TUTKAID_46534
dc.identifier.uri http://hdl.handle.net/123456789/36905
dc.description.abstract The 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.iso eng
dc.publisher Royal Society of Chemistry
dc.relation.ispartof CrystEngComm
dc.relation.uri http://pubs.rsc.org/en/Content/ArticleLanding/2011/CE/c1ce05077j
dc.rights © 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.subject.other polymorfia fi
dc.subject.other solvaatti fi
dc.subject.other kidemuoto fi
dc.subject.other polymorphism en
dc.subject.other solvate en
dc.subject.other rystal form en
dc.title Comparison of the polymorphs and solvates of two analogous fungicides a case study of the applicability of a supramolecular synthon approach in crystal engineering
dc.type Article en
dc.identifier.urn URN:NBN:fi:jyu-2011110811637
dc.subject.kota 116
dc.contributor.laitos Department of Chemistry en
dc.contributor.laitos Kemian laitos fi
dc.contributor.oppiaine orgaaninen kemia fi
jyx.tutka.volyme 13
jyx.tutka.mnumber 15
jyx.tutka.pagetopage 4956-4964
dc.type.uri http://purl.org/eprint/type/SubmittedJournalArticle
dc.identifier.doi 10.1039/C1CE05077J
dc.date.updated 2011-11-08T04:30:05Z
dc.description.version Author's Final draft
eprint.status http://purl.org/eprint/type/status/PeerReviewed

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