화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.629, No.1, 78-85, 2016
Hirshfeld surface analysis and crystal structure of [2-Bromo-4-(4-fluoro-benzoyl)-phenoxy]-acetic acid ethyl ester
The title compound C17H14BrFO4 was synthesized using 3-Bromo-4-hydroxy-phenyl-(4-fluoro-phenyl)-methanone, ethyl chloroacetate, and anhydrous potassium carbonate. Its structure was established using elemental analysis, NMR, and single crystalX-ray diffraction techniques. The compound crystallizes in orthorhombic crystal system and space group Pbca. The cell parameters are a = 10.1444(13) angstrom, b = 8.2781(10) angstrom, c = 38.423(5) angstrom, Z = 8, V = 3226.6(7) angstrom(3). The dihedral angle between two least squares planes of two phenyl rings bridged by keto carbonyl group is -28.2(5)degrees. The molecule exhibits intermolecular interactions of the type C-H center dot center dot center dot F and C-H center dot center dot center dot O. The intercontacts in the crystal structure are studied using Hirshfeld surface analysis.