Health & Environmental Research Online (HERO)


Print Feedback Export to File
6630974 
Journal Article 
CRYSTAL AND MOLECULAR-STRUCTURE OF THE IODIDE SALT OF A NEW CHROMOGENIC 15-CROWN-5-ETHER 
Tkachev, VV; Atovmyan, LO; Gromov, SP; Fedorova, OA; Alfimov, MV; , 
1992 
Yes 
Journal of Structural Chemistry
ISSN: 0022-4766
EISSN: 1573-8779 
PLENUM PUBL CORP 
NEW YORK 
588-595 
WOS:A1992KR77000019 
We have investigated the spatial structure of the first representative of a chromogenic crown ether of the styrene series: the iodide salt of chromogenic 15-crown-5-ether. Isometrically shaped sample with 0.4 mm cross section; 3683 independent nonzero reflections (I > 3sigma(I)); KM-4 diffractometer; CuKalpha radiation; C27H35O6,5NIS; a = 10.793(1), b = 10.591 1), c = 14.763(3) angstrom, alpha = 97.44(1), beta = 119.23(2), gamma = 72.86(1)-degrees; V = 1407.0(3) angstrom3;M = 636.6; d(calc) 1.496 g/cm3 for Z = 2, space group P1BAR; direct method, least-squares refinement in the anisotropic approximation (isotropic for the hydrogen atoms), DIFABS correction for absorption, R = 3.6%. We show that in the single crystal, one-half an ethanol molecule corresponds to each salt. The styrene dye has a planar structure. In the macrocycle, in the C(sp2)OCC units both torsional angles have the same sign; the oxygen atoms of these units are rotated toward different sides of the plane of the entire molecule. The COCCOC units in one case have a gauche-gauche-gauche conformation and in the other case have a trans-trans-gauche conformation, which have not encountered previously in benzo-15-crown-5 and its analogs. Such a rearrangement of the macrocycle leads to reorientation of the unshared electron pairs of the rest of the oxygen atoms out of the plane of the macrocycle.