Crystal structure of N-[2-(cyclo-hexyl-sulfan-yl)eth-yl]quinolinic acid imide.

ABSTRACT: The title compound, C₁₅H₁₈N₂O₂S {systematic name: 6-[2-(cyclo-hexyl-sulfan-yl)eth-yl]-5H-pyrrolo-[3,4-b]pyridine-5,7(6H)-dione}, was obtained from the reaction of pyridine-2,3-di-carb-oxy-lic anhydride (synonym: quinolinic anhydride) with 2-(cyclo-hexyl-sulfan-yl)ethyl-amine. The dihedral angle between the mean plane of the cyclo-hexyl ring and the quinolinic acid imide ring is 25.43?(11)°. In the crystal, each mol-ecule forms two C-H?O hydrogen bonds and one weak C-O?? [O?ring centroid = 3.255?(2)?Å] inter-action with neighbouring mol-ecules to generate a ladder structure along the b-axis direction. The ladders are linked by weak C-O?? [O?ring centroid = 3.330?(2)?Å] inter-actions, resulting in sheets extending parallel to the ab plane. The mol-ecular structure is broadly consistent with theoretical calculations performed by density functional theory (DFT).

SUBMITTER: Park H 

PROVIDER: S-EPMC5588583 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature