Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, Egypt.
Molecules. 2022 Jun 25;27(13):4095. doi: 10.3390/molecules27134095.
In the present work, a novel heterocyclic hybrid of a spirooxindole system was synthesized the attachment of ferrocene and triazole motifs into an azomethine ylide by [3 + 2] cycloaddition reaction protocol. The X-ray structure of the heterocyclic hybrid (1″,2″,3)-2″-(1-(3-chloro-4-fluorophenyl)-5-methyl-1-1,2,3-triazole-4-carbonyl)-5-methyl-1″-(ferrocin-2-yl)-1″,2″,5″,6″,7″,7a″-hexahydrospiro[indoline-3,3″-pyrrolizin]-2-one revealed very well the expected structure, by using different analytical tools (FTIR and NMR spectroscopy). It crystallized in the triclinic-crystal system and the --space group. The unit cell parameters are = 9.1442(2) Å, = 12.0872(3) Å, = 14.1223(4) Å, = 102.1700(10)°, = 97.4190(10)°, = 99.1600(10)°, and V = 1484.81(7) Å. There are two molecules per unit cell and one formula unit per asymmetric unit. Hirshfeld analysis was used to study the molecular packing of the heterocyclic hybrid. H···H (50.8%), H···C (14.2%), Cl···H (8.9%), O···H (7.3%), and N···H (5.1%) are the most dominant intermolecular contacts in the crystal structure. O···H, N···H, H···C, F···H, F···C, and O···O are the only contacts that have the characteristic features of short and significant interactions. AIM study indicated predominant covalent characters for the Fe-C interactions. Also, the electron density (ρ(r)) at the bond critical point correlated inversely with the Fe-C distances.
在本工作中，通过[3+2]环加成反应方案，将螺噁吲哚系统的新型杂环杂合体与偕二唑基和三唑基附着在亚甲胺叶立德上。杂环杂合体（1″，2″，3）-2″-（1-（3-氯-4-氟苯基）-5-甲基-1-1,2,3-三唑-4-羰基）-5-甲基-1″-（费罗辛-2-基）-1″，2″，5″，6″，7″，7a″-六氢螺[吲哚啉-3,3″-吡咯嗪]-2-酮的 X 射线结构通过使用不同的分析工具（FTIR 和 NMR 光谱）非常好地揭示了预期的结构。它在三斜晶系和空间群中结晶。单元细胞参数为 = 9.1442(2) Å, = 12.0872(3) Å, = 14.1223(4) Å, = 102.1700(10)°, = 97.4190(10)°, = 99.1600(10)°, 和 V = 1484.81(7) Å。每个单元晶胞中有两个分子，每个不对称单元中有一个分子式。使用 Hirshfeld 分析研究了杂环杂合体的分子堆积。H···H（50.8%），H···C（14.2%），Cl···H（8.9%），O···H（7.3%）和 N···H（5.1%）是晶体结构中最主要的分子间接触。O···H，N···H，H···C，F···H，F···C 和 O···O 是仅有的具有短程显著相互作用特征的接触。AIM 研究表明，Fe-C 相互作用具有主要的共价性质。此外，键临界点的电子密度（ρ(r)）与 Fe-C 距离呈反比关系。
