Crystal and molecular-structure of the iodide salt of a new chromogenic 15-crown-5-etherстатья

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[1] Crystal and molecular-structure of the iodide salt of a new chromogenic 15-crown-5-ether / V. V. Tkachev, L. O. Atovmyan, S. P. Gromov et al. // Journal of Structural Chemistry. — 1992. — Vol. 33, no. 4. — P. 588–595. 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.

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