Koltun Denis S, Ivanov Sergey M
N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Prospect, Moscow, Russian Federation Russia 119991.
Struct Chem. 2023;34(2):639-653. doi: 10.1007/s11224-022-02006-x. Epub 2022 Jul 20.
Novel 7-amino-3--butyl-2-OR-6-R-pyrrolo[1,2-][1,2,4]triazine-8-carbonitriles (R = CHCOEt, CHBoc, Me, -Bu; R = COEt, CO -Bu, CO -Bu, CHCO -Pr) have been synthesized and investigated by X-ray diffraction. Nucleophilic replacement of an alkoxy group with -BuLi afforded sterically hindered -butyl 7-amino-2,3-di--butyl- and 2,2,3-tri--butyl-8-cyanopyrrolo[1,2-][1,2,4]triazine-6-carboxylates. The lengths and bond angles as well as packing modes of molecules in crystals have been considered. The non-covalent interactions such as the changes in the H-bonding and close contacts were analyzed by DFT and the Hirshfeld surfaces and compared for different substituents.
The online version contains supplementary material available at 10.1007/s11224-022-02006-x.
已合成新型7-氨基-3-丁基-2-OR-6-R-吡咯并[1,2 - ][1,2,4]三嗪-8-腈（R = CHCOEt、CHBoc、Me、-Bu；R = COEt、CO -Bu、CO -Bu、CHCO -Pr）并通过X射线衍射进行了研究。用丁基锂对烷氧基进行亲核取代得到空间位阻较大的丁基7-氨基-2,3-二叔丁基-和2,2,3-三叔丁基-8-氰基吡咯并[1,2 - ][1,2,4]三嗪-6-羧酸盐。已考虑了晶体中分子的键长、键角以及堆积模式。通过密度泛函理论（DFT）和 Hirshfeld 表面分析了非共价相互作用，如氢键的变化和紧密接触，并对不同取代基进行了比较。
在线版本包含可在10.1007/s11224-022-02006-x获取的补充材料。
