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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Interplay of hydrogen bending and other molecular interactions in determining the crystal packing of a series of anti-beta-ketoarylhydrazones
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Interplay of hydrogen bending and other molecular interactions in determining the crystal packing of a series of anti-beta-ketoarylhydrazones

机译：氢弯曲与其他分子相互作用在确定一系列抗β-酮芳基azo的晶体堆积中的相互作用

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摘要

The crystal structures of six anti-beta-ketoarylhydrazones are reported: (a1) (E)-2-(4-cyanophenylhydrazono)-3-oxobutanenitrile; (a2) (E)-2-(4-methylphenylhydrazono)-3-oxobutanenitrile; (a3) (E)-2-(4-acetylphenylhydrazono)-3-oxobutanenitrile; (a4) (E)-2-(2-methoxyphenylhydrazono)-3-oxobutanenitrile; (a5) (E)-2-(2-acetylphenylhydrazono)-3-oxobutanenitrile; (a6) (E)-2-(2-nitrophenylhydrazono)-3-oxobutanenitrile. All compounds contain the pi-conjugated heterodienic group HN-N=C-C=O and could form, at least in principle, chains of intermolecular N-H ... O hydrogen bonds assisted by resonance (RAHB-inter). Compounds (a1) and (a2) form this kind of hydrogen bond though with rather long N ... O distances of 2.948(3) and 2.980 (2) Angstrom, and compound (a6) undergoes the same interaction but even more weakened [N ... O 3.150 (1) Angstrom] by the intramolecular bifurcation of the hydrogen bond donated by the N-H group. The intrinsic weakness of the intermolecular RAHB makes possible the setting up of alternative packing arrangements that are controlled by an antiparallel dipole-dipole (DD) interaction between two C=O groups of the beta-ketohydrazone moiety [compounds (a4) and (a5)]. The critical factors that cause the switching between the different packings turn out to be the presence of hydrogen bonding accepting substituents on the phenyl and, most frequently, the intramolecular N-H ... O bond with the O atom of the phenyl o-substituent. The crystal packing is widely determined by RAHB-inter (three cases) or DD (two cases) interactions. Only compound (a3) displays a different packing arrangement, where the DD interaction is complemented by a non-resonant hydrogen bond between a p-acetyl phenyl substituent and the hydrazone N-H group [N ... O 2.907(2) Angstrom]. Crystal densities range from 1.24 to 1.44 Mg m(-3) and are shown to increase with the number of intermolecular hydrogen bonds and other non-van der Waals interactions. [References: 28]
机译：报道了六个抗β-酮基芳基hydr的晶体结构：（a1）（E）-2-（4-氰基苯基肼基）-3-氧代丁腈; （a2）（E）-2-（4-甲基苯基肼基）-3-氧代丁腈; （a3）（E）-2-（4-乙酰基苯基肼基）-3-氧代丁腈; （a4）（E）-2-（2-甲氧基苯基肼基）-3-氧代丁腈; （a5）（E）-2-（2-乙酰基苯基肼基）-3-氧代丁腈; （a6）（E）-2-（2-硝基苯基肼基）-3-氧代丁腈。所有化合物都含有π-共轭的杂二烯基HN-N = C-C = O，并且至少在原理上可以形成通过共振（RAHB-inter）辅助的分子间N-H ... O氢键链。化合物（a1）和（a2）形成这种氢键，尽管N ... O距离相当长，为2.948（3）和2.980（2）埃，化合物（a6）经历相同的相互作用，但更弱[ N ... O 3.150（1）埃]是由NH基团提供的氢键在分子内分叉。分子间RAHB的固有弱点使得可以建立替代的堆积结构，该结构由β-酮hydr部分的两个C = O基团[化合物（a4）和（a5）之间的反平行偶极-偶极（DD）相互作用控制” ]。导致不同填充物之间转换的关键因素是苯基上存在氢键接受取代基，最常见的是分子内N-H ... O键与苯基o-取代基的O原子键合。晶体堆积是由RAHB-inter（3例）或DD（2例）相互作用决定的。只有化合物（a3）显示出不同的堆积方式，其中DD相互作用由对乙酰基苯基取代基与the N-H基团[N ... O 2.907（2）埃]之间的非共振氢键所补充。晶体密度范围从1.24到1.44 Mg m（-3），并且显示出随着分子间氢键和其他非范德华相互作用的增加。 [参考：28]

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