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Crystal Structure of a Polymeric Calcium Levulinate Dihydrate: catena-poly[[di-aqua-calcium]-bis-(μ2-4-oxo-butano-ato)]

Crystal Structure of a Polymeric Calcium Levulinate Dihydrate: catena-poly[[di-aqua-calcium]-bis-(μ2-4-oxo-butano-ato)]

Ananda S Amarasekara, Dominique T Sterling-Wells, Carlos Ordonez, Marie-Josiane Ohoueu, Marina S Fonari

Acta Crystallogr E Crystallogr Commun. 2015 Apr 18;71(Pt 5):494-7.

PMID: 25995864

Abstract:

In the title calcium levulinate complex, [Ca(C5H7O3)2(H2O)2] n , the Ca(2+) ion lies on a twofold rotation axis and is octa-coordinated by two aqua ligands and six O atoms from four symmetry-related carboxyl-ate ligands, giving a distorted square-anti-prismatic coordination stereochemistry [Ca-O bond-length range = 2.355 (1)-2.599 (1) Å]. The levulinate ligands act both in a bidentate carboxyl O,O'-chelate mode and in a bridging mode through one carboxyl O atom with an inversion-related Ca(2+) atom, giving a Ca⋯Ca separation of 4.0326 (7) Å. A coordination polymeric chain structure is generated, extending along the c-axial direction. The coordinating water mol-ecules act as double donors and participate in intra-chain O-H⋯O hydrogen bonds with carboxyl O atoms, and in inter-chain O-H⋯O hydrogen bonds with carbonyl O atoms, thus forming an overall three-dimensional structure.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP5743497	Calcium levulinate		5743-49-7	Price

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