Hirshfeld Surface Analysis and Crystal Structure of [2-Bromo-4-(4-Fluoro-Benzoyl)-Phenoxy]-Acetic Acid Ethyl Ester

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) ų. 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.

Keywords:

• Allergen of the year
• benzophenones
• electrostatic potential
• finger print plot
• hirshfeld surface analysis

Acknowledgments

The authors are thankful to IoE, Vijnana Bhavan, University of Mysore, Mysuru for providing the single-crystal X-ray diffraction facility. NLR is thankful to UGC, New Delhi for RFSMS fellowship. SAK and PT express their sincere gratitude to the UGC, New Delhi under the Major Research Project Scheme and Government of Karnataka, VGST, Bangalore for the financial assistance and support, and to the Principal, Yuvaraja's College, University of Mysore, Mysuru. PT thanks the Principal, The National Institute of Engineering, Mysuru for support and encouragement.