Crystal morphology modeling of organic molecular solvates and hydrates remains largely unexplored due to the complex intermolecular interactions and growth units involved in the attachment at surface sites. In this paper, we present a mechanistic model to predict the crystal morphology of olanzapine–methanol solvate and olanzapine dihydrate. This study provides mechanistic insight into predicting the crystal habits of solvates and hydrates for broader classes of organic molecules. In this model, we assume that olanzapine incorporated into the solid state as a cluster consists of a solute together with a stoichiometric number of solvent molecules. Binding energy calculations are used to identify the most probable growth unit clusters, which is an olanzapine–methanol tetramer for the methanol solvate crystal, and olanzapine–water hexamer for the dihydrate crystal. The close agreement between the experimentally observed and the predicted morphologies lends support to the utility of the model.

中文翻译：

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有机分子晶体的溶剂化物和水合物的晶体形态建模：奥氮平溶剂化物和二水合物

由于复杂的分子间相互作用和表面位点附着所涉及的生长单元，有机分子溶剂化物和水合物的晶体形态建模在很大程度上仍未被探索。在本文中，我们提出了一个机械模型来预测奥氮平-甲醇溶剂化物和奥氮平二水合物的晶体形态。这项研究为预测​​更广泛的有机分子类别的溶剂化物和水合物的晶体习性提供了机制上的见解。在这个模型中，我们假设奥氮平以簇的形式并入固态，由溶质和化学计量数量的溶剂分子组成。结合能计算用于确定最可能的生长单元簇，它是甲醇溶剂化物晶体的奥氮平-甲醇四聚体，和奥氮平-水六聚体用于二水合物晶体。实验观察到的和预测的形态之间的密切一致性为模型的效用提供了支持。