Synthesis,Characterization, and Crystal Structure of (2E)-3-(4-Fluorophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one |
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| Authors: | Cathryn A. Slabber Craig D. Grimmer Orde Q. Munro Ross S. Robinson |
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| Affiliation: | 1.School of Chemistry,University of the Witwatersrand,Johannesburg,South Africa;2.School of Chemistry and Physics,University of KwaZulu-Natal,Pietermaritzburg,South Africa |
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| Abstract: | The title chalcone, of formula C15H11F1O2, crystallized in the orthorhombic space group P212121 (# 19) with crystal parameters a?=?6.9998(8) Å, b?=?12.6740(15) Å, c?=?12.8997(15) Å, V?=?1144.4(2) Å3, Z?=?4, determined at 100 K with MoKα radiation. The solid-state structure displays an intramolecular S(6) hydrogen bond and the crystal architecture is maintained by intermolecular F?H, O?H, and C?C short contacts. A DFT geometry optimization is compared with the experimental structure. As 19F NMR spectroscopy can be used for metabolic tagging of biologically active compounds (including chalcones), the solution-state 19F chemical shift and 13C19F coupling constants (nJ) are also reported. | |
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