Herget Karoline, Schollmeyer Dieter, Detert Heiner
University Mainz, Institut of Organic Chemistry, Duesbergweg 10-14, 55099 Mainz, Germany.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 1;69(Pt 3):o365-6. doi: 10.1107/S1600536813003498. Epub 2013 Feb 9.
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.
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。
