Abstract
The mol-ecular structure of the title compound, C17H14ClFO3, consists of a 4-chloro-3-fluoro-phenyl ring and a 3,4-di-meth-oxy-phenyl ring linked via a prop-2-en-1-one spacer. The mol-ecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The F and H atoms at the meta positions of the 4-chloro-3-fluoro-phenyl ring are disordered over two orientations, with an occupancy ratio of 0.785 (3):0.215 (3). In the crystal, mol-ecules are linked via pairs of C-H⋯O inter-actions with an R 2 2(14) ring motif, forming inversion dimers. The dimers are linked into a tape structure running along [10] by a C-H⋯π inter-action. The inter-molecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H⋯H (25.0%), followed by C⋯H/H⋯C (20.6%), O⋯H/H⋯O (15.6%), Cl⋯H/H⋯Cl (10.7%), F⋯H/H⋯F (10.4%), F⋯C/C⋯F (7.2%) and C⋯C (3.0%).
Highlights
The molecular structure of the title compound, C17H14ClFO3, consists of a 4-chloro-3-fluorophenyl ring and a 3,4-dimethoxyphenyl ring linked via a prop2-en-1-one spacer
Molecules are linked via pairs of C—HÁ Á ÁO interactions with an R22(14) ring motif, forming inversion dimers
The intermolecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are HÁ Á ÁH (25.0%), followed by CÁ Á ÁH/HÁ Á ÁC (20.6%), OÁ Á ÁH/HÁ Á ÁO (15.6%), ClÁ Á ÁH/HÁ Á ÁCl (10.7%), FÁ Á ÁH/ HÁ Á ÁF (10.4%), FÁ Á ÁC/CÁ Á ÁF (7.2%) and CÁ Á ÁC (3.0%)
Summary
Compounds with a 1,3-diphenylprop-2-en-1-one framework, are considered to be the precursors of flavonoids and isoflavonoids, which are abundant in edible plants. These compounds are coloured via the –CO—CH CH– chromophore and other auxochromes. Chalcones attract significant attention because of their availability of high optical nonlinearities arising from the delocalization of -conjugated electron clouds throughout the chalcone system, which provides a large charge-transfer axis with appropriate substituents on the terminal aromatic rings. -conjugated systems have been studied extensively for their optoelectronic properties (Shetty et al, 2016, 2017) because of the possibility of developing low-cost, large-area and flexible electronic devices. In view of all the above and in a continuation of our previous work on 3,4-dimethoxy chalcones (Sheshadri et al, 2018a,b), we report the crystal and molecular structure of the title compound
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