title: Sugar complexation with calcium ion. Crystal structure and FT-IR study of a hydrated calcium chloride complex of D-ribose.
abstract: The single crystal structure of CaCl(2).C(5)H(10)O(5).3H(2)O was determined with M(r)=315.16, a=7.537(3), b=11.426(5), c=15.309(6) A, beta=90 degrees, V=1318.3(9) A(3), P2(1)2(1)2(1), Z=2, mu=0.71073 A and R=0.0398 for 2322 observed reflections. The ribose moiety of the complex exists as a furanose with alpha-D configuration. All five oxygen atoms of the ribose molecule are involved in calcium binding. Each calcium ion is shared by two such sugar molecules, coordinating through O(1), O(2), O(3) of one molecule and O(4) and O(5) of the other. The C-C, O-H, C-O and C-O-H vibrations are shifted and the relative intensities changed in the complex IR spectrum, corresponding to the changes in bond distances and angles of the sugar structure. All the hydroxyl groups, water molecules and chloride ions are involved in forming an extensive hydrogen-bond network of O-H...Cl...O-H structure, and the chloride ions play an important role in the crystal packing.
mesh_terms: D002122:Calcium Chloride / Q000737:chemistry* / Q000378:metabolism*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D015394:Molecular Structure; D012266:Ribose / Q000737:chemistry* / Q000378:metabolism*; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D012266:Ribose; D002122:Calcium Chloride