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3,7,11-三{4-[(1R,3S,4S)-新薄荷醇氧基]苯基}三[1,2,4]三唑并[4,3-a:4',3'-c:4'',3''-e][1,3,5]三嗪-氯仿-乙醇(1/1/1)

3,7,11-Tris{4-[(1R,3S,4S)-neomenth-yl-oxy]phen-yl}tri[1,2,4]triazolo[4,3-a:4',3'-c:4'',3''-e][1,3,5]triazine-chloro-form-ethanol (1/1/1).

作者信息

Herget Karoline, Schollmeyer Dieter, Detert Heiner

机构信息

University Mainz, Institut of Organic Chemistry, Duesbergweg 10-14, 55099 Mainz, Germany.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 1;69(Pt 3):o365-6. doi: 10.1107/S1600536813003498. Epub 2013 Feb 9.

Abstract

The title compound, C54H69N9O3·CHCl3·C2H5OH, was prepared by a threefold nucleophilic substitution of p-neomenthyloxyphenyl-tetra-zole on cyanuric chloride followed by threefold cyclo-elimination of nitro-gen and ring closure. The central tris-triazolotriazine is roughly planar with a maximum deviation of 0.089 (7) Å but the adjacent benzene rings are twisted out of this plane. N-C-C-C torsion angles of -80.2 (9), 159.3 (7) and 50.6 (10)° destroy the formal C3 symmetry. Cavities are found between the phen-oxy residues: one is occupied by a chloro-form mol-ecule, another by ethanol forming a hydrogen bond to a triazole ring while two isopropyl groups point into the third void. One methyl group and the chloro-frm mol-ecule are disorderd and were refined using a split model.

摘要

标题化合物C54H69N9O3·CHCl3·C2H5OH是通过对氯三聚氰上的对新薄荷氧基苯基四唑进行三次亲核取代,随后进行三次氮的环消除和环化反应制备而成。中心的三(三唑并)三嗪大致呈平面状,最大偏差为0.089(7)Å,但相邻的苯环扭曲出该平面。-80.2(9)、159.3(7)和50.6(10)°的N-C-C-C扭转角破坏了形式上的C3对称性。在苯氧基残基之间发现有空腔:一个被氯仿分子占据,另一个被乙醇占据,乙醇与一个三唑环形成氢键,同时两个异丙基指向第三个空隙。一个甲基和氯仿分子无序,使用分裂模型进行了精修。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9905/3588459/bff323d6c3d1/e-69-0o365-fig1.jpg

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