Synthesis, Hirshfeld Surface, FTIR Analysis and Single Crystal X-Ray Structure of 2-Amino Saccharinate

Abstract

The title compound 2-amino-3-hydroxypyridinium saccharinate (AHPSAC) was synthesized and the obtaining single crystal was characterized by elemental analysis, XRD, H-1 NMR and FTIR spectroscopic analyses The title compound, AHPSAC, has a non-planar configuration and crystallized in the monoclinic crystal system with Cc space group with the sequent parameters: a = 11.9535(11) angstrom, b = 9.1942(9) angstrom, c = 13.2391(12) angstrom, beta = 115.608(6)degrees, V = 1312.1(2) angstrom(3), Z = 4. The asymmetric unit contains one-half of a C5H7N2O molecule and one-half of a C7H4N1O3S1 molecule. The crystal packing is mainly directed by strong hydrogen bonding interactions observed N-H center dot center dot center dot N and N-H center dot center dot center dot O but, in addition, weak interaction such as pi center dot center dot center dot pi is also sighted. Hirshfeld surface analyses and 2D fingerprint graphs were accomplished to discover diverse bonding interactions in the AHPSAC compound. These results show that the most of the contribution to the Hirshfeld surfaces came from O center dot center dot center dot H/H center dot center dot center dot O (35.2%) contacts.