Synthesis, spectroscopic characterization, crystal structure and hirshfeld surface analysis of (4-Cl-C6H4O)(OC4H8N)2PO amodiphosphoester

Abstract

A new amidophosphoester, (4-Cl-C 6 H 4 O)(OC 4 H 8 N) 2 PO, was synthesized and characterized by spectroscopic methods (IR, 31 P-, 13 C-, 1 H-NMR) and single-crystal X-ray diffraction. The crystal belongs to the space group P2 1 /c, and the asymmetric unit of structure is composed of one complete molecule. The P atom has a distorted tetrahedral (O)(N) 2 P(O) environment with one of the O═P-N angles as the maximum angle at the P atom and one of the O-P-N angles as the minimum angle. The oxygen atom of the P-O-C 6 H 4-4-Cl part may be ascribed with the hybridization including a few more "s" character with respect to "sp 2 ", reflected in the P-O-C angle (127°). In the crystal, the molecules are aggregated through CH…O hydrogen bonds forming a two-dimensional array along the bc plane.