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Probing intermolecular crystal packing in gamma-indomethacin by high-resolution 1H solid-state NMR spectroscopy
Department of Physics, Warwick University, Coventry.
Luleå University of Technology, Department of Health Sciences, Medical Science.ORCID iD: 0000-0002-0654-5410
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.ORCID iD: 0000-0003-1067-7990
Department of Physics, Warwick University, Coventry.
2011 (English)In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 11, no 8, p. 3463-3471Article in journal (Refereed) Published
Abstract [en]

An NMR crystallography approach that combines experimental solid-state magic-angle-spinning (MAS) NMR with calculation is applied to the gamma polymorph of the pharmaceutical molecule, indomethacin. First-principles calculations (GIPAW) for the full crystal structure and an isolated molecule show changes in the (1)H chemical shift for specific aliphatic and aromatic protons of over -1 ppm that are due to intermolecular CH-pi interactions. For the OH proton, (1)H double-quantum (DQ) CRAMPS (combined rotation and multiple-pulse spectroscopy) spectra reveal intermolecular H-H proximities to the OH proton of the carboxylic acid dimer as well as to specific aromatic CH protons. The enhanced resolution in (1)H DQ-(13)C spectra, recorded at 850 MHz, enables separate (1)H DQ build-up curves (as a function of the DQ recoupling time) to be extracted for the aromatic CH protons. Supported by eight-spin density-matrix simulations, it is shown how the relative maximum intensities and rates of build-up provide quantitative insight into intramolecular and intermolecular H-H proximities that characterize the crystal packing

Place, publisher, year, edition, pages
2011. Vol. 11, no 8, p. 3463-3471
National Category
Other Health Sciences Physical Chemistry
Research subject
Health Science; Chemistry of Interfaces
Identifiers
URN: urn:nbn:se:ltu:diva-14960DOI: 10.1021/cg200277aISI: 000293356400021Scopus ID: 2-s2.0-79961136976Local ID: e68ff286-b0ac-4380-b5a4-4b3661cb4c87OAI: oai:DiVA.org:ltu-14960DiVA, id: diva2:987933
Note
Validerad; 2011; 20110819 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Velaga, SitaramAntzutkin, Oleg

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