Determining the crystal structures of peptide analogs of boronic acid in the absence of single crystals: intricate motifs of ixazomib citrate revealed by XRPD guided by ss-NMR
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F18%3A00499623" target="_blank" >RIV/61389013:_____/18:00499623 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/18:00499623
Result on the web
<a href="http://dx.doi.org/10.1021/acs.cgd.8b00402" target="_blank" >http://dx.doi.org/10.1021/acs.cgd.8b00402</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.cgd.8b00402" target="_blank" >10.1021/acs.cgd.8b00402</a>
Alternative languages
Result language
angličtina
Original language name
Determining the crystal structures of peptide analogs of boronic acid in the absence of single crystals: intricate motifs of ixazomib citrate revealed by XRPD guided by ss-NMR
Original language description
We demonstrate successful solution of the crystal structures of two nonsolvated polymorphs of ixazomib citrate directly from synchrotron powder diffraction data, which is challenging because the two molecules in the asymmetric unit cell that exhibit 32 degrees of conformational freedom push the limits of current solution procedures. We used a novel two-step Rietveld refinement based on DFT-D restraints to improve information quality derived from powder diffraction data to be comparable with that of single crystal solutions. NMR crystallography was applied to verify the crystal structures, and the high potential value of using B-11 NMR parameters toward the solution of unknown structures was demonstrated.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10404 - Polymer science
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Crystal Growth & Design
ISSN
1528-7483
e-ISSN
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Volume of the periodical
18
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
3616-3625
UT code for WoS article
000434894100041
EID of the result in the Scopus database
2-s2.0-85046537837