Crystal structure of a polymeric calcium levulinate dihydrate: catena-poly[[di-aqua-calcium]-bis-(μ2-4-oxo-butano-ato)].
作者： Ananda S. Amarasekara , Dominique T. Sterling-Wells , Carlos Ordonez , Marie-Josiane Ohoueu , Marina S. Fonari
DOI: 10.1107/S2056989015006696
关键词:
摘要: In the title calcium levulinate complex, [Ca(C5H7O3)2(H2O)2]n, Ca2+ ion lies on a twofold rotation axis and is octacoordinated by two aqua ligands six O atoms from four symmetry-related carboxylate ligands, giving distorted square-antiprismatic coordination stereochemistry [Ca—O bond-length range = 2.355 (1)–2.599 (1) A]. The act both in bidentate carboxyl O,O′-chelate mode bridging through one atom with an inversion-related atom, Ca⋯Ca separation of 4.0326 (7) A. A polymeric chain structure generated, extending along c-axial direction. coordinating water molecules as double donors participate intra-chain O—H⋯O hydrogen bonds atoms, inter-chain carbonyl thus forming overall three-dimensional structure.
sci-hub.se 参考文章(11)
Ananda S. Amarasekara, Bernard Wiredu, Dre'Langala N. Edwards, γ-Valerolactone from pyrolysis of calcium salts of levulinic-formic acid mixtures derived from cellulose Biomass & Bioenergy. ,vol. 72, pp. 39- 44 ,(2015) , 10.1016/J.BIOMBIOE.2014.11.023
Agneev Mukherjee, Marie-Josée Dumont, Vijaya Raghavan, Review: Sustainable production of hydroxymethylfurfural and levulinic acid: Challenges and opportunities Biomass & Bioenergy. ,vol. 72, pp. 143- 183 ,(2015) , 10.1016/J.BIOMBIOE.2014.11.007
E. A. Klop, A. Schouten, P. van der Sluis, A. L. Spek, Structure of calcium acetate monohydrate, Ca(C2H3O2)2.H2O Acta Crystallographica Section C-crystal Structure Communications. ,vol. 40, pp. 51- 53 ,(1984) , 10.1107/S0108270184002985
Paige A. Case, Adriaan R. P. van Heiningen, M. Clayton Wheeler, Liquid hydrocarbon fuels from cellulosic feedstocks via thermal deoxygenation of levulinic acid and formic acid salt mixtures Green Chemistry. ,vol. 14, pp. 85- 89 ,(2012) , 10.1039/C1GC15914C
Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea, Judith A. K. Howard, Horst Puschmann, OLEX2: a complete structure solution, refinement and analysis program Journal of Applied Crystallography. ,vol. 42, pp. 339- 341 ,(2009) , 10.1107/S0021889808042726
P. van der Sluis, A. Schouten, A. L. Spek, Structure of a second polymorph of calcium acetate monohydrate Acta Crystallographica Section C-crystal Structure Communications. ,vol. 43, pp. 1922- 1924 ,(1987) , 10.1107/S0108270187089601
J.D. Zubkowski, D. Washington, N. Njoroge, E.J. Valente, T. Cannon, C.D. Parks, P. Berdahl, D.L. Perry, Formation, magnetic properties and structures of copper(II) levulinates Polyhedron. ,vol. 16, pp. 2341- 2351 ,(1997) , 10.1016/S0277-5387(96)00590-6
Cory M. Widdifield, Igor Moudrakovski, David L. Bryce, Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration Physical Chemistry Chemical Physics. ,vol. 16, pp. 13340- 13359 ,(2014) , 10.1039/C4CP01180E
Thomas J. Schwartz, Adriaan R. P. van Heiningen, M. Clayton Wheeler, Energy densification of levulinic acid by thermal deoxygenation Green Chemistry. ,vol. 12, pp. 1353- 1356 ,(2010) , 10.1039/C005067A
George M. Sheldrick, A short history of SHELX Acta Crystallographica Section A. ,vol. 64, pp. 112- 122 ,(2008) , 10.1107/S0108767307043930