Crystal structure and DFT study of the zwitterionic form of 3-{(E)-1-[(4-ethoxyphenyl)iminiumyl]ethyl}-6-methyl-2-oxo-2H-pyran-4-olate

Djedouani A.; Anak B.; Tabti S.; Cleymand F.; Franois M.; Fleutot S.

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure and DFT study of the zwitterionic form of 3-{(E)-1-[(4-ethoxyphenyl)iminiumyl]ethyl}-6-methyl-2-oxo-2H-pyran-4-olate

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Crystal structure and DFT study of the zwitterionic form of 3-{(E)-1-[(4-ethoxyphenyl)iminiumyl]ethyl}-6-methyl-2-oxo-2H-pyran-4-olate

机译：3-{（E）-1-[[（4-乙氧基苯基）亚胺基]乙基} -6-甲基-2-氧代-2-氧-吡喃-4-油酸酯的两性离子形式的晶体结构和DFT研究

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The title Schiff base compound, C16H17NO4, crystallizes as a zwitterion, with the phenolic H atom having been transferred to the imino group. The resulting iminium and hydroxy groups are linked by an intramolecular N—H⋯O hydrogen bond, enclosing an S(6) ring motif. The conformation about the C=N bond is E and the dihedral angle between the benzene and pyran rings is 70.49 (6)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds, forming a three-dimensional supramolecular structure. There are also C—H⋯π interactions and offset π–π interactions, involving the pyran rings [intercentroid distance = 3.4156 (8) Å], which consolidate the three-dimensional structure. Quantum chemical calculations of the molecule are in good agreement with the solid state keto–amine (NH) form of the title compound.

机译：标题席夫碱化合物C16H17NO4结晶为两性离子，酚H原子已转移至亚氨基。生成的亚胺基和羟基通过分子内N-H = O氢键连接，并包围S（6）环基序。 C ＝ N键的构象为E，苯与吡喃环的二面角为70.49°（6）°。在晶体中，分子通过CHOH氢键连接，形成三维超分子结构。也存在C–H⋯π相互作用和偏移π–π相互作用，涉及吡喃环[质心间距离= 3.4156（8）Å]，从而巩固了三维结构。分子的量子化学计算与标题化合物的固态酮胺（NH）形式非常吻合。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2018年第2期|共4页
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Djedouani A.; Anak B.; Tabti S.; Cleymand F.; Franois M.; Fleutot S.;
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中图分类晶体学;
关键词
CRYSTAL STRUCTURESCHIFF BASEZWITTERIONHYDROGEN BONDINGC-H...PI INTERACTIONSPI-PI INTERACTIONS;

机译：晶体结构自交两性氢键C-H ... [PI]相互作用[PI]-[PI]相互作用;

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机译：3 - {（e）-1 - （4-乙氧基苯基）氨基鎓乙基} -6-甲基-2-氧代-2H-吡喃-4-烯醇酯的晶体结构和DFT研究

Crystal structure and DFT study of the zwitterionic form of 3-{(E)-1-[(4-ethoxyphenyl)iminiumyl]ethyl}-6-methyl-2-oxo-2H-pyran-4-olate

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