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Determination of a complex crystal structure in the absence of single crystals : analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2′-deoxyguanosine structural motif

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Hughes, Colan H., Reddy, G. N. Manjunatha, Masiero, Stefano, Brown, Steven P., Williams, P. Andrew and Harris, Kenneth D. M. (2017) Determination of a complex crystal structure in the absence of single crystals : analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2′-deoxyguanosine structural motif. Chemical Science, 8 (5). pp. 3971-3979. doi:10.1039/C7SC00587C ISSN 2041-6520.

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Official URL: http://dx.doi.org/10.1039/C7SC00587C

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Abstract

Derivatives of guanine exhibit diverse supramolecular chemistry, with a variety of distinct hydrogen-bonding motifs reported in the solid state, including ribbons and quartets, which resemble the G-quadruplex found in nucleic acids with sequences rich in guanine. Reflecting this diversity, the solid-state structural properties of 3′,5′-bis-O-decanoyl-2′-deoxyguanosine, reported in this paper, reveal a hydrogen-bonded guanine ribbon motif that has not been observed previously for 2′-deoxyguanosine derivatives. In this case, structure determination was carried out directly from powder XRD data, representing one of the most challenging organic molecular structures (a 90-atom molecule) that has been solved to date by this technique. While specific challenges were encountered in the structure determination process, a successful outcome was achieved by augmenting the powder XRD analysis with information derived from solid-state NMR data and with dispersion-corrected periodic DFT calculations for structure optimization. The synergy of experimental and computational methodologies demonstrated in the present work is likely to be an essential feature of strategies to further expand the application of powder XRD as a technique for structure determination of organic molecular materials of even greater complexity in the future.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Q Science > QP Physiology
Divisions: Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH): Quadruplex nucleic acids , Hydrogen bonding, X-rays -- Diffraction
Journal or Publication Title: Chemical Science
Publisher: Royal Society of Chemistry
ISSN: 2041-6520
Official Date: 1 May 2017
Dates:
DateEvent
7 February 2017Submitted
15 March 2017Accepted
16 March 2017Available
1 May 2017Published
Volume: 8
Number: 5
Page Range: pp. 3971-3979
DOI: 10.1039/C7SC00587C
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access (Creative Commons)
Funder: Cardiff University, Engineering and Physical Sciences Research Council (EPSRC), University of Bologna, Seventh Framework Programme (European Commission) (FP7)
Grant number: EP/M022501/1, EP/K003674/1 (EPSRC), Project 318516 (FP7)

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