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Structural origin of physicochemical properties differences upon dehydration and polymorphic transformation of ciprofloxacin hydrochloride revealed by structure determination from powder X-ray diffraction data
CrystEngComm ( IF 2.6 ) Pub Date : 2020/03/20 , DOI: 10.1039/d0ce00261e Okky Dwichandra Putra 1, 2, 3, 4, 5 , Anna Pettersen 4, 6, 7, 8, 9 , Etsuo Yonemochi 10, 11, 12, 13 , Hidehiro Uekusa 13, 14, 15, 16
CrystEngComm ( IF 2.6 ) Pub Date : 2020/03/20 , DOI: 10.1039/d0ce00261e Okky Dwichandra Putra 1, 2, 3, 4, 5 , Anna Pettersen 4, 6, 7, 8, 9 , Etsuo Yonemochi 10, 11, 12, 13 , Hidehiro Uekusa 13, 14, 15, 16
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Ciprofloxacin hydrochloride (CIP) is a common fluoroquinolone antibiotic agent, and in the marketed product the compound exists as the hydrate phase (1.43 hydrate). Upon heating, the stable hydrate phase dehydrates and converts to a new anhydrous form 1 (AH1). Further heating results in a phase transformation that gives another new anhydrous form 2 (AH2). The crystal structures of CIP 1.43 hydrate and AH2 were solved from single crystal X-ray structure analysis. However, the single crystal of CIP AH1 could not be obtained, thus the crystal structure of CIP AH1 was determined directly from powder X-ray diffraction data using synchrotron technique. The crystal structure of AH1 is partly related to the hydrate as they both show similar one-dimensional (1D) chain and two-dimensional sheet structure. In the AH2, it is only the 1D chain that is retained after phase transformation. The mechanism of dehydration and the phase transformation is determined by correlating structural differences of AH1 and AH2. Each crystalline phase of CIP shows different physical stability, dissolution rate, and colour which can be derived from structural difference among the phases.
中文翻译：
通过粉末X射线衍射数据的结构测定揭示了盐酸环丙沙星脱水和多晶型转变后的理化性质差异的结构起源
盐酸环丙沙星（CIP）是一种常见的氟喹诺酮类抗生素，在市售产品中该化合物以水合物相形式存在（1.43水合物）。加热后，稳定的水合物相脱水并转化为新的无水形式1（AH1）。进一步加热导致相变，产生另一种新的无水形式2（AH2）。通过单晶X射线结构分析来解析CIP 1.43水合物和AH2的晶体结构。但是，由于无法获得CIP AH1的单晶，因此，使用同步加速器技术直接根据粉末X射线衍射数据来确定CIP AH1的晶体结构。AH1的晶体结构部分与水合物有关，因为它们都显示相似的一维（1D）链和二维薄片结构。在AH2中，相变后仅保留一维链。脱水和相变的机制是通过关联AH1和AH2的结构差异来确定的。CIP的每个结晶相都显示出不同的物理稳定性，溶解速率和颜色，这可以从各相之间的结构差异中得出。
更新日期：2020-03-27
中文翻译：
通过粉末X射线衍射数据的结构测定揭示了盐酸环丙沙星脱水和多晶型转变后的理化性质差异的结构起源
盐酸环丙沙星（CIP）是一种常见的氟喹诺酮类抗生素，在市售产品中该化合物以水合物相形式存在（1.43水合物）。加热后，稳定的水合物相脱水并转化为新的无水形式1（AH1）。进一步加热导致相变，产生另一种新的无水形式2（AH2）。通过单晶X射线结构分析来解析CIP 1.43水合物和AH2的晶体结构。但是，由于无法获得CIP AH1的单晶，因此，使用同步加速器技术直接根据粉末X射线衍射数据来确定CIP AH1的晶体结构。AH1的晶体结构部分与水合物有关，因为它们都显示相似的一维（1D）链和二维薄片结构。在AH2中，相变后仅保留一维链。脱水和相变的机制是通过关联AH1和AH2的结构差异来确定的。CIP的每个结晶相都显示出不同的物理稳定性，溶解速率和颜色，这可以从各相之间的结构差异中得出。
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