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（2）-1-[4-羟基-3-（吗啉-4-基甲基）苯基]-3-（噻吩-2-基）丙-2-烯-1-酮的晶体结构与理论研究

Crystal structure and theoretical study of (2)-1-[4-hy-droxy-3-(morpholin-4-ylmeth-yl)phen-yl]-3-(thio-phen-2-yl)prop-2-en-1-one.

作者信息

Yesilyurt Fatma, Aydin Abdullah, Gul Halise Inci, Akkurt Mehmet, Ozcelik Nefise Dilek

机构信息

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Atatürk University, 25240 Erzurum, Turkey.

Department of Mathematics and Science Education, Faculty of Education, Kastamonu University, 37200 Kastamonu, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Jun 12;74(Pt 7):960-963. doi: 10.1107/S2056989018008459. eCollection 2018 Jul 1.

DOI:10.1107/S2056989018008459
PMID:30002894
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6038634/
Abstract

In the title compound, CHNOS, the morpholine ring adopts a chair conformation. The thio-phene ring forms dihedral angles of 26.04 (9) and 74.07 (10)° with the benzene ring and the mean plane of the morpholine ring, respectively. The mol-ecular conformation is stabilized by an O-H⋯N hydrogen bond. In the crystal, mol-ecules are connected through C-H⋯O hydrogen bonds, forming wave-like layers parallel to the plane, which are further linked into a three-dimensional network by C-H⋯π inter-actions involving the benzene rings and the methyl-ene H atoms of the morpholine rings.

摘要

在标题化合物CHNOS中，吗啉环呈椅式构象。噻吩环与苯环以及吗啉环的平均平面分别形成26.04 (9)°和74.07 (10)°的二面角。分子构象通过O—H⋯N氢键得以稳定。在晶体中，分子通过C—H⋯O氢键相连，形成平行于 平面的波浪状层，这些层通过涉及苯环和吗啉环亚甲基H原子的C—H⋯π相互作用进一步连接成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f0c/6038634/6dc138d31d5d/e-74-00960-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f0c/6038634/8c15bc7f45a3/e-74-00960-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f0c/6038634/11966ec2b0b6/e-74-00960-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f0c/6038634/792ff101f54c/e-74-00960-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f0c/6038634/6dc138d31d5d/e-74-00960-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f0c/6038634/8c15bc7f45a3/e-74-00960-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f0c/6038634/11966ec2b0b6/e-74-00960-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f0c/6038634/792ff101f54c/e-74-00960-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4f0c/6038634/6dc138d31d5d/e-74-00960-fig4.jpg

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