Synthesis, crystal structure, and Hirschfeld surface analysis of novel ethyl 5-bromo-2-(4-methoxyphenyl) oxazole-4-carboxylate


mass spectroscopy
single-crystal X-ray diffraction
Hirschfeld surface analysis
two-dimensional fingerprint plots

How to Cite

Murtuja, S.; Jayaprakash, V.; Sinha, B. N. Synthesis, Crystal Structure, and Hirschfeld Surface Analysis of Novel Ethyl 5-Bromo-2-(4-Methoxyphenyl) Oxazole-4-Carboxylate. J Pharm Chem 2023, 9.


A new oxazole derivative, ethyl 5-bromo-2-(4-methoxyphenyl) oxazole-4-carboxylate, was synthesized and characterized by IR spectroscopy, 13C NMR, Mass spectroscopy, and single-crystal X-ray diffraction analysis. The asymmetric unit of the title compound has two independent molecules (A and B) arranged in an inverted planar orientation, stabilized by intramolecular C-H…O and C-H…N hydrogen bonds and intermolecular C-H…O hydrogen bonds. The crystallographic parameter for the structure C13H12BrNO4 is =326.15 g/mol, monoclinic, sp. gr. P21/n (no. 14), a = 14.828(2) Å, b = 7.1335(9) Å, c = 25.119(2) Å, β = 100.066(11) °, = 2616.1(6) Å3, Z = 8. Hirschfeld surface analysis and two-dimensional fingerprint plots provided insight into the short intermolecular interactions, and it was found that H···H (34.4%) interactions contributed the most to the intermolecular interactions. In contrast, the contribution of C · · · C (2.5 %) remained the least among all the interactions.



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