Hydrate stabilization in the three-dimensional hydrogen-bonded structure of the brucinium compound, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate
Data(s) |
2010
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Resumo |
The crystal structure of the 2:1 proton-transfer compound of brucine with biphenyl-4,4’-disulfonate, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate (1) has been determined at 173 K. Crystals are monoclinic, space group P21 with Z = 2 in a cell with a = 8.0314(2), b = 29.3062(9), c = 12.2625(3) Å, β = 101.331(2)o. The crystallographic asymmetric unit comprises two brucinium cations, a biphenyl-4,4'-disulfonate dianion and six water molecules of solvation. The brucinium cations form a variant of the common undulating and overlapping head-to-tail sheet sub-structure. The sulfonate dianions are also linked head-to-tail by hydrogen bonds into parallel zig-zag chains through clusters of six water molecules of which five are inter-associated, featuring conjoint cyclic eight-membered hydrogen-bonded rings [graph sets R33(8) and R34(8)], comprising four of the water molecules and closed by sulfonate O-acceptors. These chain structures occupy the cavities between the brucinium cation sheets and are linked to them peripherally through both brucine N+-H...Osulfonate and Ocarbonyl…H-Owater to sulfonate O bridging hydrogen bonds, forming an overall three-dimensional framework structure. This structure determination confirms the importance of water in the stabilization of certain brucine compounds which have inherent crystal instability. |
Formato |
application/pdf |
Identificador | |
Publicador |
Springer New York LLC |
Relação |
http://eprints.qut.edu.au/32245/1/c32245.pdf DOI:10.1007/s10870-010-9689-7 Smith, Graham, Wermuth, Urs D., & Young, David J. (2010) Hydrate stabilization in the three-dimensional hydrogen-bonded structure of the brucinium compound, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4'-disulfonate hexahydrate. Journal of Chemical Crystallography, 40(6), pp. 520-525. |
Direitos |
Copyright 2010 Springer New York LLC The original publication is available at SpringerLink http://www.springerlink.com |
Fonte |
Chemistry; Faculty of Science and Technology |
Palavras-Chave | #030606 Structural Chemistry and Spectroscopy #crystal structure #hydrogen bonding #brucine |
Tipo |
Journal Article |