Solid state and Computational studies of Ambroxol hydrochloride drug

Abstract

The title compound Ambroxol hydrochloride salt or 4-[(2-amino-3, 5-dibromophenyl) methyl amino] cyclohexan-1-olhydrochloride ( A ) have been crystallized, characterized using FT-IR and confirmed by single crystal X-ray diffraction method. In addition, the intercontacts in the crystal structure are analyzed using Hirshfeld surfaces computational method. The A crystallizes in a monoclinic crystal system (space group C 2/ c ) with cell parameters a = 25.1946(14) Å, b = 15.5139(9) Å, c = 8.1636(5) Å, β = 94.664(6)°, V = 3180.3(3) Å 3 and Z = 8. An intermolecular interaction of the type O—H...O, N—H...Cl, C—H...Br, C—H…Cg and C—Br…Cg stabilizes the crystal structure. The intercontacts in the crystal structures are visualized using 2D finger print plots. The electrostatic potential surfaces and topology surfaces (shape index ( S ) and curvedness ( C )) are plotted over the Hirshfeld surfaces to identify the potentials (positive and negative) and molecular surface topology, respectively. Intercontacts are evaluated for the propensity of forming contacts in the crystal packing by enrichment ration ( E ) values. The presence of C—Br…Br—C intermolecular interactions are confirmed using E values and is categorized as Type I halogen…halogen intermolecular interactions.