title: Synthesis, crystal structure and spectroscopic properties of a novel carbacylamidophosphate: N-(3-nitrobenzoyl)-N',N''-bis(tert-butyl)phosphoric triamide.
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.
authors.affiliation: Department of Chemistry, PO Box 14115-175, Faculty of Science, Tarbiat Modares University, Tehran, Iran. gholi_kh@modares.ac.ir
authors.forename: Khodayar
authors.initials: K
authors.lastname: Gholivand
authors.forename: Hossein
authors.initials: H
authors.lastname: Mostaanzadeh
authors.forename: Tomas
authors.initials: T
authors.lastname: Koval
authors.forename: Michal
authors.initials: M
authors.lastname: Dusek
authors.forename: Mauricio F
authors.initials: MF
authors.lastname: Erben
authors.forename: Carlos O
authors.initials: CO
authors.lastname: Della Védova