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2-{[7-乙酰基-4-氰基-6-羟基-8-(4-甲氧基苯基)-1,6-二甲基-5,6,7,8-四氢异喹啉-3-基]硫烷基}乙酸乙酯的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy-droxy-8-(4-meth-oxyphen-yl)-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl-]sulfan-yl}acetic acid ethyl ester.

作者信息

Al-Taifi Elham A, Marae Islam S, El-Ossaily Yasser A, Mohamed Shaaban K, Mague Joel T, Akkurt Mehmet, Bakhite Etify A

机构信息

Chemistry Department, Faculty of Science, Sana'a University, Sana'a, Yemen.

Chemistry Department, Faculty of Science, Assiut University, 71516 Assiut, Egypt.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Jan 25;78(Pt 2):220-224. doi: 10.1107/S2056989022000378. eCollection 2022 Jan 1.

DOI:10.1107/S2056989022000378
PMID:35145755
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8819445/
Abstract

In the title mol-ecule, CHNOS, (alternative name ethyl 2-{[7-acetyl-4-cyano-6-hy-droxy-8-(4-meth-oxy-phen-yl)-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl]sulfanyl}-acetate) the 4-meth-oxy-phenyl group is disposed on one side of the bicyclic core and the oxygen atoms of the hydroxyl and acetyl groups are disposed on the other side. In the crystal, a layered structure parallel to the plane is generated by O-H⋯O and C-H⋯O hydrogen bonds plus C-H⋯π(ring) inter-actions.

摘要

在标题分子CHNOS（别名：2-{[7-乙酰基-4-氰基-6-羟基-8-(4-甲氧基苯基)-1,6-二甲基-5,6,7,8-四氢异喹啉-3-基]硫烷基}乙酸乙酯）中，4-甲氧基苯基位于双环核心的一侧，羟基和乙酰基的氧原子位于另一侧。在晶体中，通过O-H⋯O和C-H⋯O氢键以及C-H⋯π(环)相互作用形成了平行于 平面的层状结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/8b103856c0e8/e-78-00220-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/d44443d8833e/e-78-00220-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/7abf41c9e178/e-78-00220-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/5453bdaa368a/e-78-00220-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/89e058f7e55b/e-78-00220-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/8b103856c0e8/e-78-00220-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/d44443d8833e/e-78-00220-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/7abf41c9e178/e-78-00220-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/5453bdaa368a/e-78-00220-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/89e058f7e55b/e-78-00220-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4942/8819445/8b103856c0e8/e-78-00220-fig5.jpg

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