Synthesis, crystal structure and Hirshfeld surface analysis of new phosphoric triamide [2-F-C6H4C(O)NH]P(O)[NHCH(CH3)2]2

Abstract

In present work, new phosphoric triamide N-(2-fluorobenzoyl)-N′,N"-diisopropylphosphoric triamide, [2-F-C6H4C(O)NH]P(O)[NHCH(CH3)2]2, was synthesized and characterized by X-ray crystallography analysis. The asymmetric unit consists of two independent molecules P1 and P2 which aggregate through NCP—H⋯O═C and [N—H]2⋯O═P hydrogen bonds, giving loops and forming two independent chains parallel to the a axis. For further investigation on intermolecular interactions in the studied compound, 3D Hirshfeld surfaces (HSs) mapped with dnorm and corresponding 2D fingerprint plots (FPs) were employed for two molecules P1 and P2. Hirshfeld surface analysis shows that the H⋯H (62.3% of total Hirshfeld surface area for molecule P1 and 62.8% for P2), H⋯O/O⋯H (13.1% for P1 and 12.8 % for P2), H⋯C/C⋯H (12.4% for P1 and 12.7 % for P2) and H⋯F/F⋯H (8.2% for P1 and 7.8 % for P2) contacts are the dominant intermolecular interactions in the crystal structure.

Keywords

• phosphoric triamide
• x-ray crystallography analysis
• n—h⋯o hydrogen bond
• 3d hirshfeld surface
• 2d fingerprint plot