首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >3711-Tris{4-(1R3S4S)-neomenth­yl­oxyphen­yl}tri124triazolo43-a:4′3′-c:4′′3′′-e135triazine–chloro­form–ethanol (1/1/1)
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3711-Tris{4-(1R3S4S)-neomenth­yl­oxyphen­yl}tri124triazolo43-a:4′3′-c:4′′3′′-e135triazine–chloro­form–ethanol (1/1/1)

机译:3711-Tris {4-((1R3S4S)-新戊氧基苯基} tri 124 triazolo 43-a:43-c:4 3′′-e 135三嗪-氯仿-乙醇(1/1/1)

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摘要

The title compound, C54H69N9O3·CHCl3·C2H5OH, was prepared by a threefold nucleophilic substitution of p-neomenthyloxyphenyl­tetra­zole on cyanuric chloride followed by threefold cyclo­elimination of nitro­gen and ring closure. The central tris­triazolotriazine 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 phen­oxy residues: one is occupied by a chloro­form mol­ecule, 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 chloro­frm mol­ecule are disorderd and were refined using a split model.
机译:标题化合物C54H69N9O3·CHCl3·C2H5OH是通过在氰尿酰氯上对-新薄荷基氧苯基­四­唑进行三倍亲核取代,然后对氮进行三倍环消除和闭环制得的。中央的三­三唑三嗪大致呈平面状,最大偏差为0.089(7)Å,但相邻的苯环被扭出该平面。 -88.2°(9),159.3°(7)和50.6°(10)°的NCC扭转角破坏了形式上的C3对称性。在苯氧基残基之间发现空穴:一个被氯仿分子占据,另一个被乙醇形成与三唑环的氢键,而两个异丙基指向第三个空隙。一个甲基和一个氯­分子是无序的,并使用拆分模型精制。

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