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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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