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首页> 外文期刊>Crystal growth & design >Combining the Advantages of Powder X-ray Diffraction and NMR Crystallography in Structure Determination of the Pharmaceutical Material Cimetidine Hydrochloride
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Combining the Advantages of Powder X-ray Diffraction and NMR Crystallography in Structure Determination of the Pharmaceutical Material Cimetidine Hydrochloride

机译：结合粉末X射线衍射和NMR晶体学的优势确定药物盐酸西咪替丁的结构

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摘要

We report the crystal structure of the anhydrous phase of cimetidine hydrochloride, determined directly from powder X-ray diffraction data. The material was prepared by dehydration of the readily obtained monohydrate form of cimetidine hydrochloride, the only form for which a crystal structure has previously been reported. As such, solid-state dehydration processes typically yield the product phase as a microcrystalline powder, and structure determination was carried out directly from powder X-ray diffraction data, using the direct-space genetic algorithm technique for structure solution followed by Rietveld refinement. The structure determined from powder X-ray diffraction was further validated by calculating solid-state C-13 NMR data for the crystal structure (using first-principles periodic DFT techniques within the GIPAW approach) and assessing the quality of agreement with the corresponding experimental solid-state C-13 CPMAS NMR data. This strategy provides a robust-vindication of the correctness of the crystal structure by assessing the quality of agreement of the structure both with experimental powder X-ray diffraction data and with experimental solid-state C-13 NMR data.
机译：我们报告了西咪替丁盐酸盐无水相的晶体结构，直接从粉末X射线衍射数据确定。该材料是通过容易获得的西咪替丁盐酸盐的一水合物形式脱水制得的，后者是先前已报道其晶体结构的唯一形式。因此，固态脱水过程通常产生微晶粉末形式的产物相，并使用直接空间遗传算法技术进行结构求解，然后进行Rietveld精炼，直接从粉末X射线衍射数据进行结构确定。通过计算晶体结构的固态C-13 NMR数据（使用GIPAW方法中的第一原理周期性DFT技术）并评估与相应实验固体的一致性质量，进一步验证了由粉末X射线衍射确定的结构态C-13 CPMAS NMR数据。该策略通过评估结构粉末与实验粉末X射线衍射数据以及实验固态C-13 NMR数据的一致性，为晶体结构的正确性提供了强有力的证据。

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