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Crystal structure and Hirshfeld surface analysis of diethyl 2-[4-(4-fluoro-phen-yl)-2-methyl-4-oxobutan-2-yl]malonate.

ABSTRACT: The title compound, C₁₈H₂₃FO₅, was synthesized by reacting diethyl malonate with 1-(4-fluoro-phen-yl)-3-methyl-but-2-en-1-one. The mol-ecule adopts a loose conformation stabilized by weak C-H?O and C-H?? inter-actions. In the crystal, the mol-ecules are joined by C-H?O contacts into infinite chains along the b-axis direction with a C(6) graph-set motif. Hirshfeld surface analysis and fingerprint plots demonstrate the predominance of H?H, O?H and F?H inter-molecular inter-actions in the crystal structure.

SUBMITTER: Chandrashekharappa S

PROVIDER: S-EPMC6176437 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of diethyl 2-[4-(4-fluoro-phen-yl)-2-methyl-4-oxobutan-2-yl]malonate.

Chandrashekharappa Sandeep S Bairagi Keshab M KM Mohan Mahendra K MK Venugopala Katharigatta N KN Nayak Susanta K SK

Acta crystallographica. Section E, Crystallographic communications 20180907 Pt 10

The title compound, C18H23FO5, was synthesized by reacting diethyl malonate with 1-(4-fluoro-phen-yl)-3-methyl-but-2-en-1-one. The mol-ecule adopts a loose conformation stabilized by weak C-H⋯O and C-H⋯π inter-actions. In the crystal, the mol-ecules are joined by C-H⋯O contacts into infinite chains along the b-axis direction with a C(6) graph-set motif. Hirshfeld surface analysis and fingerprint plots demonstrate the predominance of H⋯H, O⋯H and F⋯H ...[more]

PMID: 30319785

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