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氯诺昔康两种晶型的晶体结构及模拟形态

Crystal structures and simulated morphologies of two polymorphs of lornoxicam

  • 摘要: 利用Materials Studio软件对氯诺昔康两种晶型的粉末衍射数据进行分析,获得晶胞参数,建立晶体结构并进行晶体形态模拟。结果表明晶型Ⅰ结构为三斜晶系,有两个分子间氢键;晶型Ⅱ为正交晶系,有两个分子内氢键。通过计算附着能量,确定了两种晶型的主要生长面。两种晶型的模拟形态分别为长方体和椭球体,与它们的扫描电镜形态相近。

     

    Abstract: The experimental X-ray powder diffraction patterns for two polymorphs of lornoxicam were analyzed by Materials Studio to obtain cell parameters,to establish crystal structures and then to simulate the morphologies.The results demonstrated that form I was triclinic with two kinds of inter-molecular hydrogen bonds,while form II was orthorhombic with two kinds of intra-molecular hydrogen bonds.Based on the attachment energy values calculated,the dominant growth faces were ascertained.The final morphologies of form I and form II were established to be cuboid and ellipsoid,respectively,which were consistent with their scanning electron microscope(SEM) images.

     

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