Reddy, G. N. Manjunatha, Marsh, Andrew, Masiero, Stefano, Davis, Jeffery T. and Brown, Steven P. (2015) Data for Interplay of non-covalent interactions in ribbon-like guanosine self-assembly : a NMR crystallography study. [Dataset]

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Abstract

A NMR crystallography study shows how intermolecular NH...O, NH...N, OH...N, OH...O and CH–π interactions stabilize the ribbon-like supramolecular structures of three different guanosine derivatives; guanosine dihydrate (G), 3/, 5/–O– dipropanolyl deoxyguanosine (dGC(3)2) and 3/, 5/ –O– isopropylideneguanosine hemihydrate (Gace). Experimental solid-state 1H NMR spectra obtained at 20 T using fast Magic-Angle Spinning (MAS), here at 75 kHz, are presented for a dihydrate of G. For each guanosine derivative, the role of specific interactions is probed by means of NMR chemical shifts calculated using the Density Functional Theory (DFT) Gauge-Including Projector-Augmented Wave (GIPAW) approach for the full crystal and extracted isolated single molecules. Specifically, the isolated molecule to full crystal transformations result in net changes in the GIPAW calculated 1H NMR chemical shifts of up to 8 ppm for OH...O, up to 6.5 ppm for NH...N and up to 4.6 ppm for NH...O hydrogen bonds; notably, the presence of water molecules in G and Gace reinforces the molecular stacking through strong OH...O hydrogen bonds. The sugar conformations are markedly different in G, dG(C3)2 and Gace, and it is shown that the experimental 13C solid-state NMR chemical shift at the C8 position is a reliable indicator of a ‘syn’ (> 135 ppm) or ‘anti’ (< 135 ppm) conformer.

Item Type:	Dataset
Subjects:	Q Science > QC Physics Q Science > QD Chemistry Q Science > QE Geology
Divisions:	Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Research Centres > Centre for Complexity Science Faculty of Science, Engineering and Medicine > Science > Physics
Type of Data:	NMR data
Library of Congress Subject Headings (LCSH):	Magnetic resonance imaging, Crystals -- Structure -- Research, Crystallography -- Research
Publisher:	University of Warwick, Department of Physics
Official Date:	15 September 2015
Dates:	Date Event 15 September 2015 Completion
Collection date:	Date from Date to 24 July 2014 19 March 2015
Status:	Not Peer Reviewed
Publication Status:	Published
Media of Output (format):	.pdf .txt .xlsx
Access rights to Published version:	Open Access (Creative Commons)
Description:	Experimental data as reported in Crystal Growth & Design 2015, 15 (12). pages 5945-595. Fig.2_TGA-DSC of G2H2O TGA-DSC data of Guanosine2H2O in .xls format (recorded on 24-07-2014) Guanosine2H2O.pdf Fig.3_Solid-State NMR of G2H2O 500 MHz (2) 1D 13C CPMAS NMR data in Bruker format (recorded on 28-09-2014) 600 MHz (17) 2D 13C-1H INEPT NMR data in Bruker format (recorded on 13-02-2015) 850 MHz (21) 2D 1H DQ-SQ correlation NMR data in Bruker format (recorded on 19-03-2015) (22) 2D 14N-1HMQC (TRCPL, 106 us) NMR data in Bruker format (recorded on 19-03-2015) (23) 2D 14N-1HMQC (TRCPL, 533 us) NMR data in Bruker format (recorded on 19-03-2015)
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID EP/K003674/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 EP/J010510/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 UNSPECIFIED Biotechnology and Biological Sciences Research Council http://dx.doi.org/10.13039/501100000268 UNSPECIFIED European Regional Development Fund http://dx.doi.org/10.13039/501100008530 UNSPECIFIED Advantage West Midlands (AWM) UNSPECIFIED
Related URLs:	Related item in WRAP Other
Contributors:	Contribution Name Contributor ID Data Collector Reddy, G. N. Manjunatha 56072

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