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The potential for the indirect crystal structure verification of methyl glycosides based on acetates’ parent structures: GIPAW and solid-state NMR approaches

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dc.abstract.enA convenient method for the indirect crystal structure verification of methyl glycosides was demonstrated. Single-crystal X-ray diffraction structures for methyl glycoside acetates were deacetylated and subsequently subjected to DFT calculations under periodic boundary conditions. Solid-state NMR spectroscopy served as a guide for calculations. A high level of accuracy of the modelled crystal structures of methyl glycosides was confirmed by comparison with published results of neutron diffraction study using RMSD method.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorGubica, Tomasz
dc.contributor.authorDąbrowska, Kinga
dc.contributor.authorKańska, Marianna
dc.contributor.authorSzeleszczuk, Łukasz
dc.contributor.authorPisklak, Dariusz
dc.contributor.authorZimniak, Andrzej
dc.contributor.authorCyrański, Michał
dc.date.accessioned2024-01-26T10:31:05Z
dc.date.available2024-01-26T10:31:05Z
dc.date.issued2017
dc.description.financeNie dotyczy
dc.description.volume686
dc.identifier.doi10.1016/J.CPLETT.2017.08.028
dc.identifier.issn0009-2614
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/122875
dc.identifier.weblinkhttp://www.journals.elsevier.com/chemical-physics-letters/
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofChemical Physics Letters
dc.relation.pages7-11
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enCarbohydrates
dc.subject.enCrystal structure prediction
dc.subject.enGIPAW calculations
dc.subject.enNMR crystallography
dc.titleThe potential for the indirect crystal structure verification of methyl glycosides based on acetates’ parent structures: GIPAW and solid-state NMR approaches
dc.typeJournalArticle
dspace.entity.typePublication