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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Two novel polymorphic forms of iron‐chelating agent deferiprone
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Two novel polymorphic forms of iron‐chelating agent deferiprone

机译：两种新型多态性形式的铁螯合剂脱铁酮

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摘要

Thalassemia is a genetic blood disorder requiring life‐long blood transfusions. This process often results in iron overload and can be treated by an iron‐chelating agent, like deferiprone (3‐hydroxy‐1,2‐dimethylpyridin‐4‐one), C 7 H 9 NO 2 , in an oral formulation. The first crystal structure of deferiprone, (Ia), was reported in 1988 [Nelson et al. (1988). Can. J. Chem. 66 , 123–131]. In the present study, two novel polymorphic forms, (Ib) and (Ic), of deferiprone were identified concomitantly with polymorph (Ia) during the crystallization experiments. Polymorph (Ia) was redetermined at low temperature for comparison of the structural features and lattice energy values with polymorphs (Ib) and (Ic). Polymorph (Ia) crystallized in the orthorhombic space group Pbca , whereas both polymorphs (Ib) and (Ic) crystallized in the monoclinic space group P 2 1 / c . The asymmetric units of (Ia) and (Ib) contain one deferiprone molecule, while polymorph (Ic) has three crystallographically independent molecules ( A , B and C ). All three polymorphs have similar hydrogen‐bonding features, such as an R 2 2 (10) dimer formed by O—H…O hydrogen bonds, an R 4 3 (20) tetramer formed by C—H…O hydrogen bonds and π–π interactions, but the polymorphs differ in their molecular arrangements in the solid state and are classified as packing polymorphs. O—H…O and C—H…O hydrogen bonds lead to the formation of two‐dimensional hydrogen‐bonded parallel sheets which are interlinked by π–π stacking interactions. In the three‐dimensional crystal packing, the deferiprone molecules were aggregated as corrugated sheets in polymorphs (Ia) and (Ic), whereas in polymorph (Ib), they were aggregated as a square‐grid network. The characteristic crystalline peaks of polymorphs (Ia), (Ib) and (Ic) were established through powder X‐ray diffraction analysis. The Rietveld analysis was also performed to estimate the contribution of the polymorphs to the bulk material.
机译：地中海贫血是一种需要终身输血的遗传血液障碍。该过程通常导致铁过载，并且可以通过铁螯合剂如脱铁（3-羟基-1,2-二甲基吡啶-4-一），在口服制剂中，C 7 H 9 NO 2处理。 1988年报道了Deferiprone（IA）的第一晶体结构[Nelson等人。 （1988）。能。 J.Chem。 66,123-131]。在本研究中，在结晶实验期间，在多晶型物（IA）中，两种新型多晶型形式，（IB）和（IC）的渗透鉴定。多晶型（Ia）在低温下重新定义，以比较结构特征和用多晶型物（IB）和（IC）的晶格能量值。在正交空间组PBCA中结晶的多晶型（Ia），而多晶型（IB）和（IC）在单斜透视组P 2 1 / C中结晶。 （IA）和（IB）的不对称单位含有一个脱水酮分子，而多晶型（IC）具有三个晶形上独立的分子（A，B和C）。所有三种多晶型物具有相似的氢键结合特征，例如通过O-H ... O氢键形成的R 2 2（10）二聚体，通过C-H ... O氢键和π-形成的R 4 3（20）四聚体。 π相互作用，但多晶型物在其固态的分子布置中不同，并且被分类为包装多晶型物。 O-H ... O和C-H ... o氢键导致形成二维氢键的平行片，其被π-π堆叠相互作用相互连接。在三维晶体填料中，脱水酮分子以多晶型（Ia）和（IC）中的波纹状片聚集，而在多晶型（Ib）中，它们被聚集为平方网网络。通过粉末X射线衍射分析建立多晶型（IA），（IB）和（IC）的特征晶峰。还进行了RIETVELD分析以估计多晶型物对散装材料的贡献。

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