Crystal structure of (E)-2-(2-{5-[(2-acetoxyethyl)(methyl)amino]thiophen-2-yl}vinyl)-3-methylbenzothiazolium iodide monohydrate

Abstract

In the cation of the title hydrated salt, C19H21N2O2S2+·I−·H2O, the benzothiazolium ring system is approximately planar [maximum deviation = 0.0251 (15) Å], and it makes a small dihedral angle of 1.16 (18)° with the plane of the thiophene ring. In the crystal, the cations, anions and crystalline water molecules are linked by classical O—H...O, O—H...I and weak C—H...O hydrogn bonds, forming a three-dimensional supramolecular network. π–π stacking is observed between parallel thiazole rings of adjacent cations [centroid–centroid distance = 3.5945 (16) Å].

Keywords

• crystal structure
• benzothiazolium iodide salt
• hydrogen bonding