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1-苄基-5-甲氧基-2',3-二甲基-4,6-二氧杂-2-氮杂-螺-[双环-[3.2.0]庚-2-烯-7,4'-异喹啉]-1',3'(2'H,4'H)-二酮

1-Benzyl-5-meth-oxy-2',3-dimethyl-4,6-dioxa-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'(2'H,4'H)-dione.

作者信息

Fun Hoong-Kun, Quah Ching Kheng, Huang Chengmei, Yu Haitao

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1311-2. doi: 10.1107/S160053681101600X. Epub 2011 May 7.

DOI:10.1107/S160053681101600X
PMID:21754712
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3120373/
Abstract

In the isoquinoline ring system of the title mol-ecule, C(22)H(20)N(2)O(5), the N-heterocyclic ring is in a half-boat conformation. The dioxa-2-aza-spiro ring is essentially planar [maximum deviation = 0.026 (1) Å] and forms dihedral angles of 22.53 (5) and 64.46 (5)° with the benzene and phenyl rings, respectively. The mol-ecular structure is stabilized by a weak intra-molecular C-H⋯O hydrogen bond, which generates an S(7) ring motif. In the crystal, mol-ecules are linked via weak inter-molecular C-H⋯O and C-H⋯N hydrogen bonds into layers parallel to (102).

摘要

在标题分子C(22)H(20)N(2)O(5)的异喹啉环系统中，N-杂环呈半船式构象。二氧杂-2-氮杂螺环基本呈平面状[最大偏差 = 0.026 (1) Å]，分别与苯环和苯基环形成22.53 (5)°和64.46 (5)°的二面角。分子结构通过一个弱的分子内C-H⋯O氢键得以稳定，该氢键形成一个S(7)环模式。在晶体中，分子通过弱的分子间C-H⋯O和C-H⋯N氢键连接成平行于(102)的层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/026c/3120373/146f19f0a785/e-67-o1311-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/026c/3120373/dc3163eb4da9/e-67-o1311-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/026c/3120373/146f19f0a785/e-67-o1311-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/026c/3120373/dc3163eb4da9/e-67-o1311-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/026c/3120373/146f19f0a785/e-67-o1311-fig2.jpg

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