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<p><i>N</i>-(3′,5′-Di-<i>tert</i>-butyl-4′-hydroxyphenyl)-<i>N</i>-(2″-hydroxyphenyl)-4-nitrobenzamide was found to be an alternative product in the cyclization reaction of <i>O</i>-(4-nitrobenzyl) ether of <i>N</i>-phenylquinone imine proceeding through the formation of a benzoxazole ring. The structure of the product was established by <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy, high-resolution MS spectrometry, and X-ray diffraction analysis. Quantum chemical calculations of plausible mechanism of the formation of this compound were carried out.</p>

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Alternative product of the cyclization of ortho-[O-(4-nitrobenzyl)]-substituted N-phenylquinone imine: structure and quantum chemical studies of the mechanism of formation

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • E. S. Khodykina,
  • D. V. Steglenko,
  • K. E. Shepelenko,
  • O. P. Demidov,
  • A. A. Kolodina

摘要

N-(3′,5′-Di-tert-butyl-4′-hydroxyphenyl)-N-(2″-hydroxyphenyl)-4-nitrobenzamide was found to be an alternative product in the cyclization reaction of O-(4-nitrobenzyl) ether of N-phenylquinone imine proceeding through the formation of a benzoxazole ring. The structure of the product was established by 1H and 13C NMR spectroscopy, high-resolution MS spectrometry, and X-ray diffraction analysis. Quantum chemical calculations of plausible mechanism of the formation of this compound were carried out.