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An NMR crystallography study of the hemihydrate of 2′, 3′-O-isopropylidineguanosine
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Reddy, G. N. Manjunatha , Cook, David S., Iuga, Dinu, Walton, Richard I., Marsh, Andrew and Brown, Steven P. (2015) An NMR crystallography study of the hemihydrate of 2′, 3′-O-isopropylidineguanosine. Solid State Nuclear Magnetic Resonance, 65 . pp. 41-48. doi:10.1016/j.ssnmr.2015.01.001 ISSN 0926-2040.
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Official URL: http://dx.doi.org/10.1016/j.ssnmr.2015.01.001
Abstract
An NMR crystallography study of the hemihydrate of 2′, 3′-O-isopropylidineguanosine (Gace) is presented, together with powder X-ray diffraction and thermogravimetric analysis. 1H double-quantum and 14N–1H HMQC spectra recorded at 850 MHz and 75 kHz MAS (using a JEOL 1 mm probe) are presented together with a 1H–13C refocused INEPT spectrum recorded at 500 MHz and 12.5 kHz MAS using eDUMBO-1221H homonuclear decoupling. NMR chemical shieldings are calculated using the GIPAW (gauge-including projector augmented wave) method; good two-dimensional agreement between calculation and experiment is observed for 13C and 1H chemical shifts for directly bonded CH and CH3 peaks. There are two Gace molecules in the asymmetric unit cell: differences in specific 1H chemical shifts are rationalised in terms of the strength of CH-π and intermolecular hydrogen bonding interactions.
Item Type: | Journal Article | ||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Crystallography, Nuclear magnetic resonance | ||||||||||
Journal or Publication Title: | Solid State Nuclear Magnetic Resonance | ||||||||||
Publisher: | Academic Press | ||||||||||
ISSN: | 0926-2040 | ||||||||||
Official Date: | February 2015 | ||||||||||
Dates: |
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Volume: | 65 | ||||||||||
Page Range: | pp. 41-48 | ||||||||||
DOI: | 10.1016/j.ssnmr.2015.01.001 | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||
Date of first compliant deposit: | 29 December 2015 | ||||||||||
Date of first compliant Open Access: | 29 December 2015 | ||||||||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Biotechnology and Biological Sciences Research Council (Great Britain) (BBSRC), University of Warwick, Birmingham Science City, Advantage West Midlands (AWM), European Regional Development Fund (ERDF) | ||||||||||
Grant number: | EP/K003674/1 (EPSRC), EP/J010510/1 (EPSRC) |
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