期刊
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
卷 79, 期 -, 页码 472-+出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2053229623009221
关键词
5-aminopyrazole; homogeneous catalysis; citric acid; pyrrole; X-ray crystallography; crystal structure; Hirshfeld surface map; weak interactions; Paal-Knorr reaction
A new pyrrole-pyrazole derivative, C16H16BrN3, was synthesized through a citric acid-catalyzed Paal-Knorr reaction. The synthetic protocol utilized stoichiometric amounts of reactants, an ecofriendly solvent, and a cost-effective, non-toxic, and biodegradable organocatalyst. Spectroscopic, thermal, and X-ray crystallographic analyses provided a comprehensive understanding of the molecular structure.
The new title pyrrole-pyrazole derivative, C16H16BrN3, was synthesized through a citric acid-catalyzed Paal-Knorr reaction between acetonylacetone and 1-(4-bromophenyl)-3-methyl-1H-pyrazol-5-amine under mild reaction conditions. This synthetic protocol is noteworthy for its utilization of stoichiometric amounts of the reactants, an ecofriendly solvent and a cost-effective, non-toxic and biodegradable organocatalyst. A comprehensive understanding of the molecular structure was gained through spectroscopic, thermal and X-ray crystallographic analyses. The crystal structure is characterized by weak interactions, where only C-H center dot center dot center dot pi connections contribute to the hydrogen-bond contacts. The supramolecular assembly is controlled by dispersion forces. However, the energy frameworks demonstrate that these forces act in three dimensions, providing enough stability, as observed in TGA-DSC (thermogravimetric analysis-differential scanning calorimetry) studies.
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