Structural characterization of caffeine-oxalic acid co-crystals from the powder diffraction pattern at the SPring-8 BL02B2 beamline
Structural characterization of caffeine-oxalic acid co-crystals from the powder diffraction pattern at the SPring-8 BL02B2 beamline
复制标题
根据 SPring-8 BL02B2 光束线的粉末衍射图对咖啡因-草酸共晶进行结构表征
DOI：
10.1017/s088571561700032x
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
M. Takemoto
中科院分区：
文献类型：
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作者：
K. Sugimoto;S. Kawaguchi;M. Takemoto
在这项工作中，我们开发了一个X-射线粉末衍射仪系统，配备了六个固态探测器，并使用它来执行从头计算结构测定从粉末衍射图数据获得的咖啡因-草酸共晶体。从粉末衍射数据获得的晶体结构与先前解析的单晶结构（Trask参考）一致，尽管略大（约2%）。药物活性分子的共结晶可以调节它们的物理性质，例如溶解度、稳定性和生物利用度。对于药物复合物的研究，可视化分子相互作用（如氢键）的能力将非常有助于理解它们的物理性质。考虑到药物复合物的高通量筛选的增长速度，具有高通量数据收集能力的类似的高容量、高分辨率X射线粉末衍射技术将是有用的。我们还解决了无机配合物和金属有机框架，二水合乙酸锌和CPL-1的晶体结构，以证明我们的新衍射仪系统的性能。
In this work, we developed an X-ray powder diffractometer system equipped with six solid-state detectors and used it to perform ab initio structure determination from the powder diffraction pattern data obtained for a caffeine–oxalic acid co-crystal. The crystal structure obtained from the powder diffraction data was consistent with the previously solved single-crystal structure (Trask reference), although slightly larger (by about 2%). The co-crystallization of pharmaceutically active molecules can modulate their physical properties such as solubility, stability, and bioavailability. For the investigation of pharmaceutical complexes, the ability to visualize molecular interactions such as hydrogen bonding would be very helpful toward understanding their physical properties. Given the rate at which the high-throughput screening of pharmaceutical complexes has grown, an analogous high-volume, high-resolution X-ray powder diffraction technique with high-throughput data collection ability would be useful. We also solved the crystal structures of an inorganic complex and metal organic framework, zinc acetate dihydrate and CPL-1, in order to demonstrate the performance of our new diffractometer system.