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Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

ABSTRACT: The 1,4-di-hydro-pyridine ring of the title compound, C₂₄H₂₉F₂NO₄, adopts a distorted boat conformation, while the cyclo-hexene ring is in an almost twist-boat conformation. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds as well as C-H⋯π inter-actions connect mol-ecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C-H⋯F inter-actions, which consolidate the crystal structure. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H⋯H (54.1%), F⋯H/H⋯F (16.9%), O⋯H/H⋯O (15.4%) and C⋯H/H⋯C (12.6%) contacts.

SUBMITTER: Pehlivanlar E

PROVIDER: S-EPMC10439425 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature

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Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Pehlivanlar Ezgi E Yıldırım Sema Öztürk SÖ Şimşek Rahime R Akkurt Mehmet M Butcher Ray J RJ Bhattarai Ajaya A

Acta crystallographica. Section E, Crystallographic communications 20230630 Pt 7

The 1,4-di-hydro-pyridine ring of the title compound, C24H29F2NO4, adopts a distorted boat conformation, while the cyclo-hexene ring is in an almost twist-boat conformation. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds as well as C-H⋯π inter-actions connect mol-ecules, forming layers parallel to the (100) plane. These layers are linked by van der Waals forces and C-H⋯F inter-actions, which consolidate the crystal structure. Hirshfeld surface analysis ...[more]

PMID: 37601569

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