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

被引:20
|
作者
Gholivand, Khodayar [1 ]
Mostaanzadeh, Hossein [1 ]
Koval, Tomas [2 ]
Dusek, Michal [2 ]
Erben, Mauricio F. [3 ]
Della Vedova, Carlos O. [3 ,4 ]
机构
[1] Tarbiat Modares Univ, Fac Sci, Dept Chem, Tehran, Iran
[2] Acad Sci Czech Republic, Inst Phys, Prague 18221 8, Czech Republic
[3] Univ Nacl La Plata, Dept Quim, Fac Ciencias Exactas, CONICET,CCT La Plata,CEQUINOR, RA-1900 La Plata, Argentina
[4] Univ Nacl La Plata, Dept Quim, Fac Ciencias Exactas, Lab Serv Ind & Sistema Cient,CIC,CONICET, RA-1900 La Plata, Argentina
关键词
AB-INITIO CALCULATIONS; X-RAY CRYSTALLOGRAPHY; HUMAN ACETYLCHOLINESTERASE; PHOSPHORAMIDATE; SPECTRA;
D O I
10.1107/S0108768109020023
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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.
引用
收藏
页码:502 / 508
页数:7
相关论文
共 50 条
  • [41] Crystal and molecular structure of bis-(1-tert-butyl-1,2-dibenzoylhydrazine)-N,N′-sulfide
    Shang Jian
    Wang Qing Min
    Huang Run Qiu
    Mao Chun Hui
    Chen Li
    Song Hai Bin
    Journal of Chemical Crystallography, 2004, 34 : 873 - 876
  • [42] Synthesis and crystal structure of the copper(II) complex with N,N′-cyclohexanebis(3-formyl-5-tert-butyl-salicylaldimine)
    Liu, T
    Ruan, WJ
    Zhang, YL
    Zhu, ZA
    Chen, YT
    Heung, CH
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2001, 20 (03) : 199 - 202
  • [43] Synthesis, Crystal Structure and Biological Activity of N'-tert-butyl-N-(3-methoxylbenzoyl)-N-(4-methyl-1,2,3-thiadiazole-5-formylhydrazine
    Huang, Jie
    Wang, Huan
    Fan, Zhi-Jin
    Song, Hai-Bin
    Zhao, Hui
    Huang, Yun
    Prokhorova, Polina E.
    Belskaya, Nataliya P.
    Morzherin, Yury Yu.
    Bakulev, Vasiliy A.
    JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, 2011, 41 (12) : 1860 - 1865
  • [44] Synthesis, Crystal Structure and Biological Activity of N′-tert-butyl-N-(3-methoxylbenzoyl)-N-(4-methyl-1,2,3-thiadiazole-5-formylhydrazine
    Jie Huang
    Huan Wang
    Zhi-Jin Fan
    Hai-Bin Song
    Hui Zhao
    Yun Huang
    Polina E. Prokhorova
    Nataliya P. Belskaya
    Yury Yu. Morzherin
    Vasiliy A. Bakulev
    Journal of Chemical Crystallography, 2011, 41 : 1860 - 1865
  • [45] Synthesis, Properties and Crystal Structure of Bis(tetra(n-butyl)ammonium) Bisnitrophthalocyaninatoruthenate(II)
    Sievertsen, Svend
    Weidemann, Morten
    Hueckstaedt, Heiner
    Homborg, Heiner
    JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 1997, 1 (04) : 379 - 384
  • [46] Synthesis,Structure and DFT Calculations of a Novel Copper(Ⅱ) Complex Based on Tert-butyl 2-[N-(tert-butyloxycarbonylmethyl)-2-picolyamino]acetate
    程泽英
    胡慧萍
    杨金鹏
    邱雪景
    王彩霞
    姬广富
    Chinese Journal of Structural Chemistry, 2017, 36 (05) : 795 - 804
  • [47] Synthesis, Structures, and Magnetic Behavior of Two Binuclear Fe(III) Complexes of N-(1-ethanol)-N,N-bis(3,5-di-tert-butyl-2-hydroxybenxyl)amine and N-(3-amino-1-propanol)-N,N-bis(3,5-di-tert-butyl-2-hydroxybenxyl)amine
    Yu, Gang
    Chen, Jin-Ye
    Cai, Zhan-Mao
    Zhan, Shu-Zhong
    SYNTHESIS AND REACTIVITY IN INORGANIC METAL-ORGANIC AND NANO-METAL CHEMISTRY, 2014, 44 (01) : 48 - 54
  • [48] Synthesis, structure, and magnetic properties of a cyclic dimer of bis(hexafluoroacetylacetonato)-{1,3-bis(N-tert-butyl-N-oxylamino)-5-tert-butyl-benzene}manganese(II)
    Gorlitz, G
    Hayamizu, T
    Itoh, T
    Matsuda, K
    Iwamura, H
    INORGANIC CHEMISTRY, 1998, 37 (08) : 2083 - +
  • [49] The crystal structure of N′-(tert-butyl)-N′-(3,5-dimethylbenzoyl)-3-methoxy-N,2-dimethylbenzohydrazide, C23H30N2O3
    Zheng, Jiangyu
    Tang, Wenhao
    Pan, Haiyu
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, 2024, 239 (05): : 843 - 845
  • [50] The crystal structure of N′1,N′2-bis((E)-3-(tert-butyl)-2-hydroxybenzylidene)oxalohydrazide, C24H30N4O4
    Xiao, Zhenxiu
    Wang, Tiantian
    Deng, Xin
    Jiang, Wujiu
    Tan, Yuxing
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, 2023, 238 (02): : 367 - 369