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Cocrystals/salt of 1-naphthalene acetic acid and utilizing Hirshfeld surface calculations for acid-aminopyrimidine synthon

Abstract

A series of cocrystals/salt of aminopyrimidine derivatives (2-aminopyrimidine, 2-amino-4,6-dimethylpyrimidine, and 2,4,6-triaminopyrimidine) with 1-naphthalene acetic acid are successfully prepared to revisit the robustness of acid-aminopyrimidine synthon (linear heterotetramer (LHT) and heterotrimer (HT)) and its behavior, with a changing environment at 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 done by single-crystal X-ray diffraction (SCXRD). Hirshfeld surface analysis and computational studies (interaction energy calculations and energy frameworks) were done to gain a better understanding of the overall occurrence of LHT and HT synthons.

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Supplementary files

Article information


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

CrystEngComm, 2020, Accepted Manuscript
Article type
Paper

Cocrystals/salt of 1-naphthalene acetic acid and utilizing Hirshfeld surface calculations for acid-aminopyrimidine synthon

U. GARG, Y. Azim , A. Kar and C. P. Pradeep, CrystEngComm, 2020, Accepted Manuscript , DOI: 10.1039/D0CE00106F

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