Predicting the Crystal Structure of Decitabine by Powder NMR Crystallography: Influence of Long-Range Molecular Packing Symmetry on NMR Parameters

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F16%3A43902257" target="_blank" >RIV/60461373:22310/16:43902257 - isvavai.cz</a>
Alternative codes found
RIV/61389013:_____/16:00466691
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.cgd.6b01341" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/acs.cgd.6b01341</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.cgd.6b01341" target="_blank" >10.1021/acs.cgd.6b01341</a>

Result language
angličtina
Original language name
Predicting the Crystal Structure of Decitabine by Powder NMR Crystallography: Influence of Long-Range Molecular Packing Symmetry on NMR Parameters
Original language description
A complete reconstruction of the crystal structure of decitabine exclusively from 1H and 13C solid-state NMR chemical shifts through comparison with the NMR parameters calculated for density functional theory-optimized, computer-generated crystal structure predictions is demonstrated. The previously unconsidered influence of long-range molecular packing symmetry on the NMR parameters and subsequent selection of the correct crystal structure is discussed in detail.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CI - Industrial chemistry and chemical engineering
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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