Chlorine K-Edge X-ray Absorption Near-Edge Structure Discrimination of Crystalline Solvates and Salts in Organic Molecules
Chlorine K-Edge X-ray Absorption Near-Edge Structure Discrimination of Crystalline Solvates and Salts in Organic Molecules
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有机分子中结晶溶剂合物和盐的氯 K 边 X 射线吸收近边结构判别
DOI：
10.1021/acs.cgd.0c00790
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发表时间：
2020
影响因子：
3.8
通讯作者：
Noguchi Shuji
中科院分区：
文献类型：
--
作者：
Ito Masataka;Suzuki Hironori;Noguchi Shuji
必须精确确定活性药物成分的晶型，以适当调节其物理性质。在这项研究中，氯K-边X-射线吸收近边结构（XANES）的测量进行了四个不同的晶体的促胃动力药物莫沙必利，其中包含一个共价键合的氯原子。莫沙必利丙二醇溶剂化物晶体（Mosa-PG）的XANES光谱显示出与其他三种晶体相比的独特特征，尽管氯原子的化学结构相同。单晶结构分析揭示了Mosa-PG晶体中独特的原子间相互作用，氯原子和氢原子之间的紧密货车范德华接触以及与氯原子形成紧密分子内相互作用的氨基部分的氢键方案。这些结果表明，氯K边XANES是敏感的弱原子间相互作用，表明XANES光谱可广泛适用于研究药物的多晶型。
The crystal forms of active pharmaceutical ingredients must be precisely determined to properly regulate their physical properties. In this study, chlorine K-edge X-ray absorption near-edge structure (XANES) measurements were performed on four different crystals of the gastroprokinetic drug mosapride, which contains a covalently bound chlorine atom. The XANES spectrum of the mosapride propylene glycol solvate crystal (Mosa-PG) showed unique features compared to those of the other three crystals despite the identical chemical structures of the chlorine atoms. Single-crystal structural analyses revealed unique interatomic interactions in the Mosa-PG crystal, viz., the close van der Waals contact between the chlorine and hydrogen atoms and the hydrogen bond scheme of the amino moiety that forms a close intramolecular interaction with the chlorine atom. These results showed that chlorine K-edge XANES is sensitive to weak interatomic interactions, suggesting that XANES spectroscopy may be widely applicable to studying drug polymorphs.
影响因子：
5
作者：
Leri, Alessandra C.;Marcus, Matthew A.;Myneni, Satish C. B.
通讯作者：
Myneni, Satish C. B.
DOI：
10.1016/j.jpba.2012.11.020
发表时间：
2013-03-05
影响因子：
3.4
作者：
Nakamoto, Keizo;Urasaki, Tetsuhiko;Terada, Katuhide
通讯作者：
Terada, Katuhide