Data ArticleSynthesis, crystal structure and Hirshfeld surface of 2-Amino-3 benzyloxy pyridinium picrate (1:1)

Add time:08/21/2019    Source:sciencedirect.com

The crystal and molecular structure of 2-amino-3-benzyloxy pyridinium picrate (ABPP) have been elucidated using spectroscopic (MS, NMR and FTIR) and single crystal X-ray diffraction. In ABPP, the piperidene and phenyl ring are perpendicular to each other and intramolecular hydrogen bonds (N2⋯H2B⋯O1 and C12⋯H12⋯O1) are observed. The intermolecular hydrogen bonds of the type C6⋯H6B⋯O2, C3⋯H3⋯O5 and N2⋯H2C⋯O7 connects the molecules within the crystal structure. Intermolecular interactions are visualized and quantified using Hirshfeld surfaces computational method. The intercontact, O⋯H contributes more to the Hirshfeld surfaces in both molecules. The electrostatic potential surfaces plotted over the co-crystal signify the electropositive and electronegative regions over the co-crystals. The thermo gravimetric analysis (TGA) measurement provided the thermal degradation of the ABPP to be from 230–320 °C. In addition, the emission spectrum was measured using fluorescence spectrometer and the ABPP was excited at 321 nm.

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