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-11'-(1-乙酰基-1-吲唑-3-基)-11',11'-二氢-10',17'-螺[茚-2,18'-[5a,16]亚甲基-三茚并[1,2-:1',2'-:2'',1'']氧杂环辛烷]-1,3,10',12',17'(10')-戊酮乙腈1.5溶剂合物的晶体结构测定

Crystal structure determination of -11'-(1-acetyl-1-indazol-3-yl)-11',11'-di-hydro-10',17'-spiro-[indene-2,18'-[5a,16]methano-tri-indeno[1,2-:1',2'-:2'',1''-]oxocine]-1,3,10',12',17'(10')-penta-one aceto-nitrile 1.5-solvate.

作者信息

Baranov Mark, Vainer Radion, Sigalov Mark V

机构信息

Department of Chemistry, Ben Gurion University of the Negev, POB 653, 8410501, Beer Sheva, Israel.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Sep 18;74(Pt 10):1444-1447. doi: 10.1107/S2056989018011763. eCollection 2018 Oct 1.

DOI:10.1107/S2056989018011763
PMID:30319797
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6176443/
Abstract

The title compound, CHNO·1.5CHCN, is the aldol condensation product of bindone with indazole-3-carbaldehyde followed by double inter-molecular cyclization. The asymmetric unit, which has monoclinic 2/ symmetry, contains two independent mol-ecules of the title compound and three aceto-nitrile mol-ecules. The title mol-ecule comprises a central eight-membered ring, which contains an enol-ester, from which five arms extend. The arms exhibit inter-molecular inter-actions within the crystal lattice between mol-ecules of the title compound and with co-crystallized solvent mol-ecules (aceto-nitrile).

摘要

标题化合物CHNO·1.5CHCN是联苯甲酰与吲唑-3-甲醛的羟醛缩合产物，随后发生双分子内环化反应。该不对称单元具有单斜2/对称性，包含两个独立的标题化合物分子和三个乙腈分子。标题分子包含一个中心八元环，其中含有一个烯醇酯，从该环伸出五条臂。这些臂在晶格内的标题化合物分子之间以及与共结晶的溶剂分子（乙腈）之间表现出分子间相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/e30dc18fc3a3/e-74-01444-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/74627ec7c9d4/e-74-01444-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/c35fe1e23ea5/e-74-01444-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/fcbdaac18bdb/e-74-01444-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/91ff5215c1f1/e-74-01444-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/bb4ddddbd82b/e-74-01444-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/e30dc18fc3a3/e-74-01444-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/74627ec7c9d4/e-74-01444-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/c35fe1e23ea5/e-74-01444-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/fcbdaac18bdb/e-74-01444-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/91ff5215c1f1/e-74-01444-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/bb4ddddbd82b/e-74-01444-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13cc/6176443/e30dc18fc3a3/e-74-01444-fig6.jpg

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