Synthesis, crystal structure and Hirshfeld surface of ethyl 2-[2-(methylsulfanyl)-5-oxo-4,4-diphenyl-4,5-dihydro-1 H -imidazol-1-yl]acetate (thiophenytoin derivative)
Year: 2024
Type: article
Abstract: The dihydroimidazole ring in the title molecule, C 20 H 20 N 2 O 3 S, is slightly distorted and the lone pair on the tri-coordinate nitrogen atom is involved in intra-ring π bonding. The methylsulfanyl substituent lies nearly in the plane of the five-membered ring while the ester substituent is rotated well out of that plane. In the crystal, C—H...O hydrogen bonds form inversion dimers, which are connected along the a - and c- axis directions by additional C—H...O hydrogen bonds, forming layers parallel to the ac plane. The major contributors to the Hirshfeld surface are C...H/H...C, O...H/H...O and S...H/H...S contacts at 20.5%, 14.7% and 4.9%, respectively.
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $500
OpenAlex ID: W4401444582