New polymorph of dehydroepiandrosterone (DHEA) obtained via cryomodificationстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 марта 2016 г.
Аннотация:A new anhydrous polymorph of dehydroepiandrosterone (DHEA) is detected in cryomodified powder samples and designated as form VII. The crystal structure of form VII is determined from multi-phase X-ray powder diffraction (XRPD) data. Additionally, the unknown crystal structures of anhydrous form III and the new monohydrated DHEA form designated as form S5 are also determined from multi-phase XRPD data. To validate the crystal structures III, VII and S5, the energy-minimization with dispersion-corrected density functional theory is performed in VASP. An extended list of the DHEA forms with the known crystal structures, which now covers anhydrous forms I, II, III, VI and VII and solvated forms S1, S2, S4 and S5, allows quantification of DHEA solid-state transformations to be carried out.