Synthesis, crystal structure and Hirshfeld surface analysis of <i>tert</i>-butyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate


Pehlivanlar E., Yildirim S. Ö., ŞİMŞEK R., AKKURT M., Butcher R. J., Bhattarai A.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.79, pp.664-668, 2023 (ESCI) identifier identifier identifier

Abstract

The 1,4-dihydropyridine ring of the title compound, C24H29F2NO4, adopts a distorted boat conformation, while the cyclohexene ring is in an almost twistboat conformation. In the crystal, N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds as well as C-H center dot center dot center dot pi interactions connect molecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C-H center dot center dot center dot F interactions, which consolidate the crystal structure. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H center dot center dot center dot H (54.1%), F center dot center dot center dot H/H center dot center dot center dot F (16.9%), O center dot center dot center dot H/H center dot center dot center dot O (15.4%) and C center dot center dot center dot H/H center dot center dot center dot C (12.6%) contacts.