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Ethyl 1‐ethyl‐7‐fluoro‐4‐oxo‐1,4‐dihydroquinoline‐3‐carboxylate: X‐ray and DFT studies

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Abstract:

The basic building unit in the structure of the title compound, C14H14FNO3, is pairs of molecules arranged in an antiparallel fashion, enabling weak C—H...O interactions. Each molecule is additionally involved in π–π interactions with neighbouring molecules. The pairs of molecules formed by the C—H...O hydrogen bonds and π–π interactions form ribbon‐like chains running along the c axis. Theoretical calculations based on these pairs showed that, although the main intermolecular interaction is electrostatic, it is almost completely compensated by an exchange–repulsion contribution to the total energy. As a consequence, the dominating force is a dispersion interaction. The F atoms form weak C—F...H—C interactions with the H atoms of the neighbouring ethyl groups, with H...F separations in the range 2.59–2.80 Å.

Document Type: Research Article

DOI: https://doi.org/10.1107/S0108270111038649

Publication date: 2011-10-15

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