Synthesis, crystal structure and spectroscopic properties of a novel carbacylamidophosphate: N-(3-nitrobenzoyl)-N′,N"-bis(tert-butyl)phosphoric triamide

The new compound N-(3-nitrobenzoyl)-N',N ''-bis(tert-butyl)phosphoric triamide was synthesized by reacting 3-nitrobenzoyl phosphoramidic dichloride and tert-butyl amine, and characterized by multinuclear (H-1, C-13 and P-31) NMR and FTIR spectroscopy techniques. Structural and conformational properties were analyzed using single-crystal X-ray diffraction, vibrational spectra and theoretical calculations. The crystal structure contains three symmetry-independent disordered molecules, connected via intermolecular N-H center dot center dot center dot O=P and N-H center dot center dot center dot O=C hydrogen bonds to form a centrosymmetric hexameric chain extended along the [2,1,(1) over bar] direction. The disorder is mainly caused by rotation of the tert-butyl groups around the C-N bonds.