Crystal structure of 4,7,13,16,21,24-hexaoxa-1-aza-10-azoniabicyclo[8.8.8]hexacosane monohydrate picrate

ISSN： 0022-4766

Source： Journal of Structural Chemistry, Vol.47, Iss.3, 2006-05, pp. : 513-518

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Abstract

The crystal structure of 4,7,13,16,21,24-hexaoxa-1-aza-10-azoniabicyclo[8.8.8]hexacosane monohydrate picrate, [H(Crypt-222) H₂O]⁺·Pic⁻ (I), has been studied by X-ray crystallography. The structure of I (space group P2₁/c, a = 9.336 Å, b = 19.497 Å, c = 16.420 Å; β = 94,84°, Z = 4) was solved by direct methods and refined by full-matrix least squares in an anisotropic approximation to R = 0.056 for all 3877 independent reflections collected (CAD-4 automatic diffractometer, λMoK _α). This compound is one of the few representatives of the class of crystal salts containing a 2.2.2-cryptand cation with a protonated nitrogen atom that have been synthesized and studied by X-ray crystallography. The void of the cation contains a water molecule held by three H bonds. Crystal I also has unusual H bonds of C-H…O type that link the neighboring 2.2.2-cryptand cation and the picrate anion.