SOLID-STATE STRUCTURE OF CALCIUM (+/-)-THREO-9,10-DIHYDROXYOCTADECAN-1-SULFATE

The solid-state structure of calcium (+/-)-threo-9,10-dihydroxyoctadecan-1-sulfate (1) was determined. Compound 1 crystallized in the centrosymmetric triclinic space group P $($) over bar$$ 1 with two [C8H17CH(OH)CH(OH)(CH2)(8)OSO3](2)-Ca(H2O)(2) formula units in a unit cell of dimensions a = 5.507 (2) Angstrom, b = 10.323 (3) Angstrom, c = 40.175 (12) Angstrom, alpha = 91.54 (2)degrees, beta = 93.67 (2)degrees, gamma = 98.33 (2)degrees and V = 2253.5 (12) Angstrom(3). The crystal packing is characterized by a tail-to-tail bilayer structure. Intermolecular hydrogen bonding occurs among the vic-diol-substituted hydrocarbon chains. Each calcium ion is seven-coordinate, bonding to oxygens of five different sulfate groups and to oxygens of two water molecules.