Hirshfeld Surface Analysis and Crystal Structure of [2-Bromo-4-(4-Fluoro-Benzoyl)-Phenoxy]-Acetic Acid Ethyl Ester |
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| Authors: | N Latha Rani T Prashanth V Lakshmi Ranganatha A K Shaukath |
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| Institution: | 1. Department of Studies in Physics, University of Mysore, Manasagangotri, Mysuru, Karnataka, India;2. Department of Chemistry, The National Institute of Engineering (Autonomous), Mysuru, Karnataka, India;3. Department of Chemistry, Yuvaraja's College (Autonomous), University of Mysore, Mysuru, Karnataka, India;4. Department of Chemistry, Yuvaraja's College (Autonomous), University of Mysore, Mysuru, Karnataka, India;5. PG Department of Chemistry, St. Philomina's College (Autonomous), Mysuru, Karnataka, India |
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| Abstract: | 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 crystal X-ray diffraction techniques. The compound crystallizes in orthorhombic crystal system and space group Pbca. The cell parameters are a = 10.1444(13) Å, b = 8.2781(10) Å, c = 38.423(5) Å, Z = 8, V = 3226.6(7) Å3. The dihedral angle between two least squares planes of two phenyl rings bridged by keto carbonyl group is ?28.2(5)°. The molecule exhibits intermolecular interactions of the type C?H…F and C?H…O. The intercontacts in the crystal structure are studied using Hirshfeld surface analysis. |
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| Keywords: | Allergen of the year benzophenones electrostatic potential finger print plot hirshfeld surface analysis |
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