N,N′-Dibenzyl-N′′-(2-chloro-2,2-difluoroacetyl)phosphoric triamide

Abstract

In the title mol­ecule, C16H17ClF2N3O2P, the N—H unit of the C(=O)NHP(=O) fragment adopts a syn orientation with respect to the P=O group. The two F atoms and the Cl atom of the ClF2C group are disordered over two sets of sites with refined occupancies of 0.605 (6) and 0.395 (6). In the crystal, mol­ecules are linked via N—H⋯O=C hydrogen bonds the and the (N—H⋯)(N—H⋯)O=P group into chains along [010].

Synthesis, X‐ray Crystallography, and DFT Calculations of A Novel Phosphoramide

“…The χ values for 14 N and 2 H are obtained about 4.4–5.0 MHz and 230–270 KHz, respectively. Comparable results have been reported for earlier studied phosphoramides 15,16…”

“…A number of crystal structures of phosphoramides have been studied up to now 9–14. Recently, the structures of two phosphoramide compounds containing N‐methyl benzylamine and benzylamine groups attached to the phosphorus atoms with molecular formula (CH 3 S(O) 2 NH)P(O)[N(CH 3 )(CH 2 C 6 H 5 )] 2 and (F 2 ClC–C(O)NH)P(O)(NHCH 2 C 6 H 5 ) 2 were reported 15,16. Moreover, the crystal structures of numerous phosphoramides have been determined and discussed up to now 17–20.…”

“…In this work, following our previous researches on the phosphoramide compounds,9–16 a new phosphoramide bearing (O)P(N) 3 skeleton was synthesized and fully characterized using multinuclear NMR, FT‐IR spectroscopy, X‐ray crystallography, and DFT computations. The electrostatic nature of S=O ··· H–N, P=O ··· H–C and C–H ··· C(π) interactions were also confirmed by the QTAIM analysis.…”