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

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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)

• Publication Type: Article / Article
• Volume: 79
• Publication Date: 2023
• Doi Number: 10.1107/s2056989023005455
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI)
• Page Numbers: pp.664-668
• Keywords: C - H⋯F inter­actions, crystal structure, Hirshfeld surface analysis, hydrogen bonds, van der Waals forces
• Karadeniz Technical University Affiliated: No

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.