HUO Liru, XU Qilin, ZHAO Qing, ZHANG Hui. Crystal Structure Study of Ticagrelor[J]. Chinese Journal of Modern Applied Pharmacy, 2017, 34(6): 868-870. DOI: 10.13748/j.cnki.issn1007-7693.2017.06.018
    Citation: HUO Liru, XU Qilin, ZHAO Qing, ZHANG Hui. Crystal Structure Study of Ticagrelor[J]. Chinese Journal of Modern Applied Pharmacy, 2017, 34(6): 868-870. DOI: 10.13748/j.cnki.issn1007-7693.2017.06.018

    Crystal Structure Study of Ticagrelor

    • OBJECTIVE To establish a method of X-ray diffraction for conforming the absolute configuration of ticagrelor single crystal. METHODS The ticagrelor single crystal was used by SHELXTL-97 crystal software package by the direct method and the least square method to determination of the absolute configuration of each chiral carbon atom. RESULTS The ticagrelor single crystal belongs to the orthogonal system, F222 Space group, a=22.172(4) Å, b=34.185(9) Å, c=14.312(3) Å, V=10848(4) Å3, R1=0.081 1, wR2=0.197 8, Flack parameter was -0.16 (16). CONCLUSION There are six chiral carbon atoms of C1, C2, C3, C5, C12 and C14 of aticagrelor single crystalmolecule, and their absolute configruations are S, S, R, S, R, S, respectively.
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