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5-溴-17-硝基-26,28-丙-2-烯氧基-25,27-二丙氧基杯[4]芳烃

5-Bromo-17-nitro-26,28-prop-2-en-oxy-25,27-dipropoxycalix[4]arene.

作者信息

Hippius Catharina, Würthner Frank, Bolte Michael

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Feb 28;65(Pt 3):o617. doi: 10.1107/S160053680900659X.

Abstract

Mol-ecules of the title compound, C(40)H(42)BrNO(6), are located on a crystallographic twofold rotation axis. As a result, the nitro group and bromine residue are mutually disordered with equal occupancies. The prop-oxy-substituted aromatic rings are close to parallel to each other [dihedral angle = 21.24 (1)°], whereas the propen-oxy-substituted rings enclose a dihedral angle of 70.44 (1)°. The dihedral angles between the methyl-ene C atoms and the aromatic rings shows that the propen-oxy substituted rings are bent away from the calixarene cavity [dihedral angle between the planes = 35.22 (8)°], whereas the prop-oxy-substituted rings are almost perpendicular [79.38 (10)°] to the plane of the methyl-ene C atoms.

摘要

标题化合物C(40)H(42)BrNO(6)的分子位于一个晶体学二重旋转轴上。因此,硝基和溴残基以相等占有率相互无序排列。丙氧基取代的芳环彼此接近平行[二面角 = 21.24 (1)°],而丙烯氧基取代的环包围着70.44 (1)°的二面角。亚甲基C原子与芳环之间的二面角表明,丙烯氧基取代的环背离杯芳烃空腔弯曲[平面之间的二面角 = 35.22 (8)°],而丙氧基取代的环与亚甲基C原子的平面几乎垂直[79.38 (10)°]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/24e1/2968623/0a45a35ca29d/e-65-0o617-fig1.jpg

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