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Issue 17, 2020
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Cocrystals/salt of 1-naphthaleneacetic acid and utilizing Hirshfeld surface calculations for acid–aminopyrimidine synthons

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Abstract

A series of cocrystals/salts of aminopyrimidine derivatives (2-aminopyrimidine, 2-amino-4,6-dimethylpyrimidine, and 2,4,6-triaminopyrimidine) with 1-naphthaleneacetic acid are successfully prepared to revisit the robustness of acid–aminopyrimidine synthons (linear heterotetramer (LHT) and heterotrimer (HT)) and their behavior, with a changing environment at the 4,6 position of the aminopyrimidine ring. Furthermore, attempts have also been made to verify the formation of cocrystal/salt using ΔpKa values. The cocrystals/salt were characterized by Fourier transform infrared spectroscopy (FT-IR), powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC), and their structural determinations were carried out by single-crystal X-ray diffraction (SCXRD). Hirshfeld surface analysis and computational studies (interaction energy calculations and energy frameworks) were performed to gain a better understanding of the overall occurrence of LHT and HT synthons.

Graphical abstract: Cocrystals/salt of 1-naphthaleneacetic acid and utilizing Hirshfeld surface calculations for acid–aminopyrimidine synthons

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Supplementary files

Article information


Submitted
23 Jan 2020
Accepted
15 Mar 2020
First published
16 Mar 2020

CrystEngComm, 2020,22, 2978-2989
Article type
Paper

Cocrystals/salt of 1-naphthaleneacetic acid and utilizing Hirshfeld surface calculations for acid–aminopyrimidine synthons

U. Garg, Y. Azim, A. Kar and C. P. Pradeep, CrystEngComm, 2020, 22, 2978
DOI: 10.1039/D0CE00106F

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