Gholivand Khodayar, Mostaanzadeh Hossein, Koval Tomas, Dusek Michal, Erben Mauricio F, Della Védova Carlos O
Department of Chemistry, PO Box 14115-175, Faculty of Science, Tarbiat Modares University, Tehran, Iran.
Acta Crystallogr B. 2009 Aug;65(Pt 4):502-8. doi: 10.1107/S0108768109020023. Epub 2009 Jul 11.
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.
通过使3-硝基苯甲酰二氯磷酸酯与叔丁胺反应合成了新化合物N-(3-硝基苯甲酰基)-N',N''-双(叔丁基)磷酸三酰胺，并采用多核((1)H、(13)C和(31)P)核磁共振和傅里叶变换红外光谱技术对其进行了表征。利用单晶X射线衍射、振动光谱和理论计算分析了其结构和构象性质。晶体结构包含三个对称独立的无序分子，通过分子间N-H...O=P和N-H...O=C氢键连接，形成沿[2,1,1]方向延伸的中心对称六聚体链。无序主要是由叔丁基围绕C-N键的旋转引起的。
