Single Crystal Neutron Diffraction Study of the Antibiotic Doxycycline

DOI

Doxycycline is a wide-spectrum, widely used antibiotic. In its hydrochloride form it can be used as a model for characterizing antibiotic-protein interactions. We have collected high quality, high resolution X-ray data for the compound, a prerequisite for obtaining aspherical model of experimental electron density distribution and very accurate description of the electrostatic interactions in the crystal lattice. The high quality neutron data are crutial for such study, providing information on hydrogen atom positions and atomic displacements that cannot be gained by alternative approaches. We propose to conduct a series of single crystal neutron diffraction experiments at various temperatures in order to obtain accurate hydrogen atom positions and gain insight into the proton dynamics in the complex system of hydrogen bonds in the crystal structure of the doxycycline hydrochloride.

Identifier
DOI https://doi.org/10.5286/ISIS.E.63527020
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/63527020
Provenance
Creator Professor Krzysztof Wozniak; Dr Matthias Gutmann; Dr Anna Makal; Mr Daniel Tchoń
Publisher ISIS Neutron and Muon Source
Publication Year 2018
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences
Temporal Coverage Begin 2015-09-14T09:00:00Z
Temporal Coverage End 2015-09-22T09:00:00Z