K. Gholivand, H. Mostaanzadeh, T. Koval’
Aug 1, 2009
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Journal
Acta crystallographica. Section B, Structural science
Abstract
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 ((1)H, (13)C and (31)P) 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 [2,1,1] direction. The disorder is mainly caused by rotation of the tert-butyl groups around the C-N bonds.