STRUCTURE OF DISODIUM BETA-D-FRUCTOPYRANOSE 1-PHOSPHATE PENTAHYDRATE

2Na+.C6H11O9P2-.5H2O, M(r) = 394.18, monoclinic, P2(1), a = 8.991 (9), b = 6.247 (7), c = 13.611 (15) angstrom, beta = 92.53 (6)-degrees, V = 763.7 (15) angstrom 3, Z = 2, D(m) = 1.72, D(x) = 1.714 (4) g cm-3, Mo K-alpha, lambda = 0.71069 angstrom, mu = 3.0 cm-1, F(000) = 412, T = 302 (3) K, final R = 0.042 for 2520 observed data including both hkl and hklBAR reflections. The beta-D-fructopyranose ring adopts the 2C5 conformation. The arrangement of the C(1)-O(1) bond with respect to the C(2)-O(6) and C(2)-C(3) ring bonds is gauche-gauche. The P-O(1)-C(1)-C(2) torsion angle is -118.3 (3)-degrees and the phosphate ester bond, P-O(1), is 1.639 (3) angstrom. There is an intramolecular hydrogen bond between the sugar hydroxyl O(3) and phosphate O(9) [O...O = 2.764 (4) angstrom]. The phosphate O(7) and O(9) atoms form (as acceptors) four hydrogen bonds and are therefore formally penta-coordinated. The crystal structure is stabilized by three-dimensional hydrogen bonding utilizing all oxygen-bonded H atoms.