Crystal structure of potassium hydrogen bis-((E)-2-{4-[3-(thio-phen-3-yl)acrylo-yl]phen-oxy}acetate)

Acta Crystallogr E Crystallogr Commun. 2021 May 11;77(Pt 6):609-614. doi: 10.1107/S2056989021004801. eCollection 2021 Jun 1.

Abstract

The synthesis and spectroscopic data of (E)-2-{4-[3-(thio-phen-3-yl)acrylo-yl]phen-oxy}acetic acid are described. Crystallization from an ethanol-water mixture resulted in the title compound, C30H23KO8S2 or [K(C15H11O4S)(C15H12O4S)] n , containing one mol-ecule of the acid and one mol-ecule of the potassium salt in the asymmetric unit. Both mol-ecules share the H atom between their carboxyl groups and a potassium ion. The C=C bonds display an E configuration. The thio-phene and phenyl rings in the two mol-ecules are inclined by 43.3 (2) and 22.7 (2)°. The potassium ion is octa-hedrally coordinated by six O atoms. This distorted octa-hedron shares on opposite sides two oxygen atoms with inversion-related octa-hedra, resulting in chains of octa-hedra running in the [010] direction, which form ladder-like chains by C-H⋯π inter-actions. A Hirshfeld surface analysis indicates that the highest contributions to the surface contacts arise from inter-actions in which H atoms are involved, with the most important contribution being from H⋯H (31.6 and 31.9% for the two mol-ecules) inter-actions.

Keywords: Hirshfeld analysis; crystal structure; hydrogen bonding; potassium salt; thio­phene.

Grants and funding

This work was funded by Herculesstichting grant AKUL/09/0035. Vietnam Ministry of Education and Training grant B.2019-SPH-562–05.