Journal of Lipid Research, Vol 28, 483-489, Copyright © 1987 by Lipid Research, Inc.
A model for micellar aggregates of a bile salt: crystal structure of sodium taurodeoxycholate monohydrate
AR Campanelli, S Candeloro De Sanctis, E Giglio and L Scaramuzza
Crystals of sodium taurodeoxycholate monohydrate, NaC26H44NO6S X H2O, are
trigonal, space group P3(1), with a = 18.393(1), c = 7.097(1)A, V =
2079.3(5)A3, and Z = 3. The structure was solved by direct methods and
Fourier techniques and refined by full-matrix least-squares calculations.
The final R index is 0.051. The side chair of the anion displays an
approximate folded-back conformation. The cyclopentane ring assumes an
intermediate conformation between the half-chain and the beta-envelope. The
sodium ion shows a distorted octahedral coordination with six oxygen atoms,
giving rise to ion-ion and ion-dipole interactions. The molecules form
helices, characterized by threefold screw axes, with a radius of about 16
A. The helices are packed in such a way as to be embedded in each other as
cog-wheels. The helix found in this crystal structure will be used as a
model and checked in the study of the micellar solutions of sodium
taurodeoxycholate, following the same strategy satisfactorily employed in
the case of sodium deoxycholate.
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