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

GHOLIVAND, KHODAYAR; MOSTAANZADEH, H.; KOVAL, T.; DUSEK, M.; ERBEN, MAURICIO FEDERICO; DELLA VÉDOVA, CARLOS OMAR

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

WILEY-BLACKWELL PUBLISHING, INC

Año: 2009 vol. 65 p. 502 - 508

0108-7681

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, andcharacterized by multinuclear (1H, 13C and 31P) 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···O=P and N-H···O=C hydrogen bonds to form a centrosymmetric hexameric chain extended along the [2,1,-11] direction. The disorder is mainly caused by rotation of the tert-butyl groups around the C-N bonds