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3,4-二甲基-2-(叔丁基氨基)-5-[2-氧代-4-(硫代吗啉-4-基)-2H-色烯-3-基]呋喃-3,4-二羧酸乙酯乙酸乙酯半溶剂化物的晶体结构

Crystal structure of 3,4-dimethyl 2-(tert-butyl-amino)-5-[2-oxo-4-(thio-morpholin-4-yl)-2H-chromen-3-yl]furan-3,4-di-carboxyl-ate ethyl acetate hemisolvate.

作者信息

Moriguchi Tetsuji, Jalli Venkataprasad, Krishnamurthy Suvratha, Tsuge Akihiko, Yoza Kenji

机构信息

Department of Applied Chemistry, Graduate School of Engineering, Kyushu Institute of Technology, 1-1 Sensui-cho, Tobata-ku, Kitakyushu 804-8550, Japan.

Japan Bruker AXS K.K.3-9, Moriya-cho Kanagawaku Yokohama 221-0022, Japan.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Nov 28;71(Pt 12):o1003-4. doi: 10.1107/S2056989015021970. eCollection 2015 Dec 1.

DOI:10.1107/S2056989015021970
PMID:26870465
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4719946/
Abstract

In the title hemisolvate, C25H28N2O7S·0.5C4H8O2, the thio-morpholine ring adopts a chair conformation, with the exocyclic N-C bond in an equatorial orientation. The dihedral angle between the coumarin ring system (r.m.s. deviation = 0.044 Å) and the furan ring is 64.84 (6)°. An intra-molecular N-H⋯O hydrogen bond closes an S(6) ring. The ethyl acetate solvent mol-ecule is disordered about a crystallographic inversion centre. In the crystal, the components are linked by C-H⋯O and C-H⋯S hydrogen bonds, generating a three-dimensional network.

摘要

在标题半溶剂化物C25H28N2O7S·0.5C4H8O2中，硫代吗啉环呈椅式构象，环外N-C键处于平伏取向。香豆素环系（均方根偏差 = 0.044 Å）与呋喃环之间的二面角为64.84 (6)°。分子内N-H⋯O氢键形成一个S(6)环。乙酸乙酯溶剂分子围绕一个晶体学倒转中心无序排列。在晶体中，各组分通过C-H⋯O和C-H⋯S氢键相连，形成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a78/4719946/6043d080deed/e-71-o1003-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a78/4719946/d110067cc689/e-71-o1003-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a78/4719946/5a8026c426de/e-71-o1003-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a78/4719946/90abc7e2ca3b/e-71-o1003-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a78/4719946/6043d080deed/e-71-o1003-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a78/4719946/d110067cc689/e-71-o1003-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a78/4719946/5a8026c426de/e-71-o1003-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a78/4719946/90abc7e2ca3b/e-71-o1003-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a78/4719946/6043d080deed/e-71-o1003-fig4.jpg

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