Crystal and molecular structure of barium 2-O-sulfonato-L-ascorbate dihydrate

Abstract

The crystaland molecular structure of barium 2-O-sulfonato-L-ascorbate dihydrate, Ba(C6H609S). 2H20, has been determined from three-dimensional X-ray diffractometer data. This sulfate derivative of ascorbic acid (vitamin C) crystallizes in a triclinic cell, space group P 1, with Z= 1. Cell parameters are a=5.201 (1), b=6"951 (1), c=8.732 (1)/~, a=99.54 (1), fl=93.29 (1), y=109.12 (1) °. A total of 1423 independent data were collected, and all had F2o > 10a(Fo2). The structure was solved by the heavy-atom method and refined by the full-matrix least-squares method to a final R(F) value of 0.008. With their lengths of 1.628 (2) and 1"389 (3)/~, respectively, the ester S-O bond in the sulfonatoascorbate anion is longer and the ester C-O bond is shorter than corresponding bonds in other sulfate esters. The values determined for the structural parameters of the sulfonatoascorbate anion are in good agreement with the values reported by Hvoslef [Acta Cryst. (1969). B25, 2214-2223 for the corresponding parameters in the ascorbate anion. The sulfonatoascorbate anions are linked by barium-ion coordination and a three-dimensional network of hydrogen bonds. One of the hydrogen bonds is in the edge of the bariumion coordination polyhedron.

The crystal structure of calcium ascorbate dihydrate

“…The corrections arising from a rigid-THE CRYSTAL STRUCTURE OF CALCIUM ASCORBATE DIHYDRATE (Schomaker & Trueblood, 1968) were all within twice these standard deviations, and we consider them to be insignificant. The present results agree satisfactorily with those found for sodium ascorbate and for the sulphonatoascorbate anion (McClelland, 1974), except for some instances mentioned below. The assumption of resonance stabilization in the O(1)=C(1)-C(2)=C(3)-O(3)system is corroborated, and of course also the function of 0(3) in ascorbic acid as the carrier of the protolytic proton.…”

Investigation ofL(+)-Ascorbic acid with Raman spectroscopy in visible and UV light

“…The crystal structures of several salts of AH 2 have been obtained, including the sodium salt NaAH (10), as well as calcium (27)(28)(29), strontium (30), lithium (31), thallium (32), and other ascorbates (33). The crystal structures were often found to contain various amounts of hydrate water in addition to one or more ascorbate ions that look much like the AH 2 depicted in Figure 1, although without H3.…”

Four 3D metal–organic frameworks derived from barium(ii) and isoflavonesulfonate ligands

“…All the Ba-O bond lengths range from 2.673(10) to 3.308(4) A ˚in 1-4 (the Ba-O bond lengths for 1-4 are listed in Table 2), which are similar to those of barium 1, 5-naphthalenedisulfonates 7 and barium 2-O-sulfonato-Lascorbate. 29 The coordination modes in 1-4 are influenced by the substituents of isoflavonesulfonate ligands. In 1 and 2, there are two substituents in L1 and L2; it's noteworthy that both of them own the phenolic hydroxyl at the C 49 position of ring B, the phenolic hydroxyl and the sulfonates of ring B coordinate to Ba 2+ simultaneously in bidentate and tridentate fashions, respectively.…”