T. Taga, M. Ohashi, K. Osaki
Jun 1, 1976
Citations
0
Influential Citations
16
Citations
Journal
Bulletin of the Chemical Society of Japan
Abstract
The crystal structure of calcium D-glucarate tetrahydrate has been determined from three dimensional X-ray data, and refined by the least squares method including an anisotropic temperature factor. The crystals are orthorhombic, space group P212121 with a=16.09, b=11.36 and c=6.68A. The calcium ion is bound to two glucarate molecules and three water molecules. The eight oxygen atoms form the calcium coordination shell of a distorted square-antiprism geometry. The carboxyl group including C(1) of D-glucarate has an eclipsed conformation relative to C(2) and O(2), and is coordinated with one calcium ion through the carboxyl oxygen O(1) and the α-hydroxyl oxygen O(2), and with the other calcium ion through the carboxyl oxygen O′(1) and the hydroxyl oxygens O(3) and O(4). The other carboxyl group including C(6) has an unusual staggered conformation relative to C(5) and O(5), and is not coordinated with calcium ions. However the oxygen atoms of the latter carboxyl group are attached by hydrogen bonds to a numb...