Steady State Morphologies of Paracetamol Crystal from Different Solvents

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• 作者：Jinjin LiMichael F. Doherty
• 刊名：Crystal Growth & Design
• 出版年：2017
• 出版时间：February 1, 2017
• 年：2017
• 卷：17
• 期：2
• 页码：659-670
• 全文大小：793K
• ISSN：1528-7505

文摘

Nowadays, mastering crystal growth from different points of view is becoming an essential technique, with the continuous development of pharmaceutical industries and scientific research. Paracetamol (acetaminophen), a medication used to treat pain and fever, is often at a steady state growth shape but has a complex crystal habit. Because of its non-centrosymmetric structure, paracetamol has multiple types of kink sites on each edge of each face, which brings more difficulties in growth predicting for crystal morphology designers. Therefore, accurate analysis of paracetamol crystal structure and the ability to design its crystal shapes from as many solvents as possible are of significant meaning and interest. Here, a general mechanistic spiral growth model is introduced to predict the steady state morphologies of paracetamol crystal grown from 30 different solvents. An upgraded kink rate expression and a kink density expression are proposed to describe how the growth units associated with the kink, step, edge, etc., which enable the capture of the shape variation of paracetamol in different solvents with reasonable accuracy. The proposed algorithm can be applied to the morphology prediction of many kinds of organic molecules.