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

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。

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 morpholo- gies. 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.