Synthesis, NoSpherA2 refinement, and noncovalent bonding of abiraterone bromide monohydrate

Авторы: Korlyukov Alexander A., Buikin Petr A., Dorovatovskii Pavel V., Vologzhanina Anna V.
Журнал: Structural Chemistry
Год издания: 2023
Издательство: Springer-Verlag
Местоположение издательства: Heidelberg, Germany
DOI: 10.1007/s11224-023-02210-3
Аннотация: Abiraterone (AbirOH) is an active metabolite of abiraterone acetate (AbirAc) used as a therapeutic agent against prostate cancer. A variety of its solid forms includes polymorphs of pure abiraterone, abiraterone acetate, and cocrystals of abiraterone acetate with carboxylic acids, and a pyridinium-containing (HAbirOH)+ salt as well. Herein, we present the crystal structure of (HAbirOH)Br · H2O as obtained by means of NoSpherA2 refinement applied to reveal charge density distribution for abiraterone from routine single-crystal X-ray diffraction experiment. Peculiarities of noncovalent interactions in this salt are discussed in terms of molecular Voronoi and Hirshfeld surfaces. The AbirOH packing in this salt and in previously reported solids is analyzed by means of the “Crystal Packing Similarity” tool.
Добавил в систему: Вологжанина Анна Владимировна

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