Acta Crystallographica Section C

Crystal Structure Communications

Volume 65, Part 4 (April 2009)

organic compounds

Acta Cryst. (2009). C65, o186-o190 [ doi:10.1107/S0108270109010609 ]

Self-inclusion structure of 5,11,17,23-tetrakis(azidomethyl)-25,26,27,28-tetrahydroxycalix[4]arene, and 5,11,17,23-tetra-tert-butyl-25,27-bis(chloroacetoxy)-26,28-bis(2-pyridylmethoxy)calix[4]arene

M. Zhao, X.-Y. Zhang, J.-P. Ma, R.-Q. Huang and D.-S. Guo

Abstract: In the structures of the two title calix[4]arene derivatives, C₃₂H₂₈N₁₂O₄, (I), and C₆₀H₆₈Cl₂N₂O₆, (II), compound (I) adopts an open-cone conformation in which there are four intramolecular O-HO hydrogen bonds, while compound (II) adopts a distorted chalice conformation where the two pendant pyridyl rings, one of which is disordered, are almost mutually perpendicular, with an interplanar angle of 79.2 (2) or 71.4 (2)°. The dihedral angles between the virtual plane defined by the four bridging methylene C atoms and the phenol rings are 120.27 (7), 124.03 (6), 120.14 (8) and 128.25 (7)° for (I), and 95.99 (8), 135.93 (7), 97.21 (8) and 126.10 (8)° for (II). In the supramolecular structure of (I), pairs of molecules associate by self-inclusion, where one azide group of the molecule is inserted into the cavity of the inversion-related molecule, and the association is stabilized by weak intermolecular C-HN hydrogen bonds and [pi] (N₃)- [pi] (aromatic) interactions. The molecular pairs are linked into a two-dimensional network by a combination of weak intermolecular C-HN contacts. Each network is further connected to its neighbor to produce a three-dimensional framework via intersheet C-HN hydrogen bonds. In the crystal packing of (II), the molecular components are linked into an infinite chain by intermolecular C-HO hydrogen bonds. This study demonstrates the ability of calix[4]arene derivatives to form self-inclusion structures.

Formula: C₃₂H_27.91N_11.73O_4.09 and C₆₀H₆₈Cl₂N₂O₆


	Structure factor file (CIF format) (256.0 kbytes) [ doi:10.1107/S0108270109010609/ln3123Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (518.5 kbytes) [ doi:10.1107/S0108270109010609/ln3123IIsup3.hkl ] Contains datablock II

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