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Multi-temperature study of potassium uridine-5'-monophosphate : electron density distribution and anharmonic motion modelling.

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cris.lastimport.scopus2024-02-12T20:04:06Z
dc.abstract.enUridine, a nucleoside formed of a uracil fragment attached to a ribose ring <i>via</i> a β-N1-glycosidic bond, is one of the four basic components of ribonucleic acid. Here a new anhydrous structure and experimental charge density distribution analysis of a uridine-5′-monophosphate potassium salt, K(UMPH), is reported. The studied case constitutes the very first structure of a 5′-nucleotide potassium salt according to the Cambridge Structural Database. The excellent crystal quality allowed the collection of charge density data at various temperatures, <i>i.e.</i> 10, 100, 200 and 300 K on one single crystal. Crystal structure and charge density data were analysed thoroughly in the context of related literature-reported examples. Detailed analysis of the charge density distribution revealed elevated anharmonic motion of part of the uracil ring moiety relatively weakly interacting with the neighbouring species. The effect was manifested by alternate positive and negative residual density patterns observed for these atoms, which `disappear' at low temperature. It also occurred that the potassium cation, quite uniformly coordinated by seven O atoms from all molecular fragments of the UMPH<sup>−</sup> anion, including the O atom from the ribo­furan­ose ring, can be treated as spherical in the charge density model which was supported by theoretical calculations. Apart from the predominant electrostatic interactions, four relatively strong hydrogen bond types further support the stability of the crystal structure. This results in a compact and quite uniform structure (in all directions) of the studied crystal, as opposed to similar cases with layered architecture reported in the literature.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorŚlepokura, Katarzyna
dc.contributor.authorGutmann, Matthias J.
dc.contributor.authorJarzembska, Katarzyna
dc.contributor.authorDominiak, Paulina
dc.contributor.authorKamiński, Radosław
dc.contributor.authorWoźniak, Krzysztof
dc.date.accessioned2024-01-25T13:17:37Z
dc.date.available2024-01-25T13:17:37Z
dc.date.issued2017
dc.description.financeNie dotyczy
dc.description.number4
dc.description.volumeB73
dc.identifier.doi10.1107/S2052520617005534
dc.identifier.issn2052-5206
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/113142
dc.identifier.weblinkhttps://doi.org/10.1107/S2052520617005534
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
dc.relation.pages550-564
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.ennucleotides
dc.subject.enuracil
dc.subject.encharge density distribution
dc.subject.enanharmonic motion
dc.subject.enmulti-temperature XRD
dc.titleMulti-temperature study of potassium uridine-5'-monophosphate : electron density distribution and anharmonic motion modelling.
dc.typeJournalArticle
dspace.entity.typePublication