J. Declercq, P. Delangle, J. Dutasta
Oct 15, 1997
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Journal
Acta Crystallographica Section C-crystal Structure Communications
Abstract
The 21-membered macrocycle 3-methyl-11,14,17,20-tetraoxa-2,4-diaza-3-phosphatricyclo[20.3.1.1(5,9)] heptacosa-1(26),5,7,9(27),22,24-hexaene 3-sulfide and water form a 1:1 inclusion compound, C21H29N2O4PS.H2O. The structure reveals host-guest hydrogen bonding with N and O binding sites. One NH ... OH2 hydrogen bond and close contacts with three consecutive O atoms of the polyether chain maintain the water molecule inside the macrocyclic cavity. The thiophosphoryl group is directed outward and the -OCH2CH2O- units adopt the (ag(+/-)a) conformation. The crystal is composed of centrosymmetrically related dimeric units of the complex.