Acta Crystallographica Section C

Crystal Structure Communications

Volume 61, Part 3 (March 2005)

organic compounds

gd1362 scheme

Acta Cryst. (2005). C61, o188-o192 [doi:10.1107/S010827010500260X]

A new phase of 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane, and 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane bis(tetrafluoroborate) monohydrate, both determined at 123 K

S. S. Basok, L. Croitoru, M. S. Fonari, E. V. Ganin, V. O. Gelmboldt, J. Lipkowski and Y. A. Simonov

Abstract: 7,16-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane, C₂₆H₃₈N₂O₄, (I), crystallizes in space group P2₁/c, with two independent molecules adopting different conformations. The `free' crowns adopt a typical `parallelogram' shape, in which two methylene groups are turned inward toward the center of the ring and the benzyl groups splay out from the ring. In 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadecane bis(tetrafluoroborate) monohydrate, C₂₆H₄₀N₂O₄²⁺·2BF₄^-·H₂O, (II), the macrocycle is centrosymmetric, and the protonated N atoms adopt an endo-endo orientation that is stabilized by a bifurcated N-HO hydrogen bond, where the O atoms of the macrocycle act as hydrogen-bond acceptors. The phenyl groups of the benzyl side arms are turned above and below the macrocycle; C-H [bold pi] interactions between the phenyl substituents and two macrocyclic methylene H atoms govern the overall conformation of the macrocycle. Bridging tetrafluoroborate anions link the macrocyclic cations via weak C-HF hydrogen bonds into channels running along [100], which are filled by the weakly hydrogen-bonded water molecules.

Formula: C₂₆H₃₈N₂O₄ and C₂₆H₄₀N₂O₄²⁺·2BF₄^-·H₂O


	Structure factor file (CIF format) (420.3 kbytes) Contains datablock I

	Structure factor file (CIF format) (130.6 kbytes) Contains datablock II

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