Structural Landscape-Guided Exploration of a New Polymorph of 4-Nitrobenzoic Acid,Crystal Growth & Design

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Structural Landscape-Guided Exploration of a New Polymorph of 4-Nitrobenzoic Acid
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2019-01-04 00:00:00 , DOI: 10.1021/acs.cgd.8b01509
Sibananda G. Dash _{1,

2} , Shiv Shankar Singh _{1,

2} , Tejender S. Thakur _{1,

2}

Affiliation

A structural landscape approach can be advantageous in the identification and assessment of the most probable polymorphs of a given compound. However, the experimental realization of these putative polymorphs remains a challenging endeavor. In this report, we present the utilization of a structural landscape study in the identification and characterization of a new polymorph (form III) of 4-nitrobenzoic acid, which was obtained after 38 years. The reported polymorph was first predicted from the crystal structure prediction computation, then validated by the fluoro substitution method, and finally realized experimentally by utilizing the information deduced from the landscape study. Additionally, the role of crystallizing solvent in promoting the crystal growth of the new polymorph was studied using the Fourier transform infrared and fluorescence spectroscopic data, which sheds some light on the polymorph selection in the solution.

中文翻译：

一种新的4-硝基苯甲酸多晶型物的结构景观引导探索

在确定和评估给定化合物最可能的多晶型物时，结构化景观方法可能是有利的。然而，这些假定的多晶型物的实验实现仍然是一项艰巨的努力。在本报告中，我们介绍了利用结构景观研究来鉴定和表征4-硝基苯甲酸的新多晶型物（III型），该多晶型物是在38年后获得的。首先通过晶体结构预测计算预测所报告的多晶型物，然后通过氟代方法进行验证，最后利用景观研究得出的信息通过实验实现。此外，

更新日期：2019-01-04

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