Login / Signup

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

Trung Vu QuocLinh Phan ThuyDai Do BaDuong Tran Thi ThuyLinh Nguyen NgocChinh Nguyen ThuyLinh Duong KhanhHung Ha ManhHoang ThaiKhoe Le VanLuc Van Meervelt
Published in: Acta crystallographica. Section E, Crystallographic communications (2021)
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.
Keyphrases
  • molecular docking
  • molecular dynamics
  • high intensity
  • electronic health record
  • big data
  • computed tomography
  • magnetic resonance
  • machine learning
  • deep learning
  • drug induced
  • transition metal