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Ibrutinib Polymorphs: Crystallographic Study

机译：Ibrutinib多晶型物：晶体研究

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摘要

In this paper, we present a comprehensive crystallographic study of Ibrutinib polymorphs and their behavior. Three neat polymorphs (A, B, and C) and a methanol solvate (F) were obtained and characterized. The structures of forms A, C, and F were solved from single-crystal diffraction data. Form B has only ever been prepared as a powder, and its structure solution has, so far, not been successful. Polymorph C is a desolvate of the methanol solvate F, and its structure was solved via the single-crystal to single-crystal transformation. The analysis of the solved structures revealed significant differences in the crystal packing of form A in comparison with the previously described Ibrutinib structures, enabling it to crystallize in a higher symmetry space group (monoclinic vs triclinic). The structures also revealed a high similarity between forms C and F, explaining their mutual transformability. To further analyze the solids, we performed DSC, long-term slurry transformations, intrinsic dissolution experiments, and DVS. FT-Raman spectroscopy was used for the preliminary characterization and fast distinction between the forms. We have also performed basic energy calculations to estimate the strength of the various present H-bonds. All methods confirmed the polymorph A to be the thermodynamically most stable form.
机译：在本文中，我们展示了伊布勒替尼多晶型物的综合晶体研究及其行为。得到三种整齐的多晶型（A，B和C）和甲醇溶剂化物（F）并表征。形成A，C和F的结构从单晶衍射数据求出。 B形式B只被准备为粉末，其结构解决方案到目前为止，并没有成功。多晶型C是甲醇溶剂化物F的脱溶胶化物，其结构通过单晶与单晶转换溶解。与先前描述的伊布勒替尼结构相比，溶解结构的分析揭示了形式A的晶体包装的显着差异，使其能够在更高的对称性空间组（单斜晶vs三级）中结晶。结构也揭示了形式C和F之间的高相似性，解释了它们的相互变化性。为了进一步分析固体，我们进行了DSC，长期浆液变换，内在溶解实验和DVS。 FT-拉曼光谱用于初步表征和形式之间的快速区别。我们还表现了基本的能量计算来估计各种目前H键的强度。所有方法确认多晶型A为热力学上最稳定的形式。

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  • 来源
    《Crystal growth & design》 |2018年第3期|共12页
  • 作者

    Vít Zvoní?ek; Eli?ka Sko?epová; Michal Du?ek; Pavel ?vátora; Miroslav ?oó?;

  • 作者单位

    Department of Chemical Engineering University of Chemistry and Technology Prague Technická 3 16628 Prague 6 Czech Republic;

    Department of Chemical Engineering University of Chemistry and Technology Prague Technická 3 16628 Prague 6 Czech Republic;

    Institute of Physics of the Czech Academy of Sciences Na Slovance 2 182 21 Praha 8 Czech Republic;

    Zentiva k.s. U kabelovny 130 10237 Prague 10 Czech Republic;

    Department of Chemical Engineering University of Chemistry and Technology Prague Technická 3 16628 Prague 6 Czech Republic;

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  • 正文语种 eng
  • 中图分类 晶体学;
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