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Prediction and experimental validation of solid solutions and isopolymorphs of cytosine/5-flucytosine.

ABSTRACT: A computational search for polymorphs of cytosine, 5-flucytosine and a 1 : 1 mixture of the two substances not only rationalised the preferred packing arrangements but also enabled the finding and characterisation of cytosine/5-flucytosine solid solutions. The structures of the new solid forms were determined by combining laboratory powder X-ray diffraction data and computational modelling.

SUBMITTER: Braun DE

PROVIDER: S-EPMC6218006 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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Prediction and experimental validation of solid solutions and isopolymorphs of cytosine/5-flucytosine.

Braun D E DE Griesser U J UJ

CrystEngComm 20170612 26

A computational search for polymorphs of cytosine, 5-flucytosine and a 1 : 1 mixture of the two substances not only rationalised the preferred packing arrangements but also enabled the finding and characterisation of cytosine/5-flucytosine solid solutions. The structures of the new solid forms were determined by combining laboratory powder X-ray diffraction data and computational modelling. ...[more]

PMID: 30405321

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Experimental and Computational Hydrate Screening: Cytosine, 5-Flucytosine and Their Solid Solution.

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