Acta Crystallographica Section B

Structural Science

Volume 61, Part 2 (April 2005)


research papers



Acta Cryst. (2005). B61, 185-191    [ doi:10.1107/S0108768105000455 ]

Structure determination of the stable anhydrous phase of [alpha]-lactose from X-ray powder diffraction

C. Platteau, J. Lefebvre, F. Affouard, J.-F. Willart, P. Derollez and F. Mallet

Abstract: The stable anhydrous form of [alpha]-lactose has been obtained by the dehydration of [alpha]-lactose monohydrate in methanol. An X-ray powder diffraction pattern was recorded at room temperature with a laboratory diffractometer equipped with an INEL curved sensitive detector CPS120. The starting structural model of this form was found by a Monte-Carlo simulated annealing method. The structure was obtained through Rietveld refinements and the minimization of crystalline energy for the localization of the H atoms of the hydroxyl groups. Soft restraints were applied to bond lengths and angles. Networks of O-H...O hydrogen bonds account for the crystalline cohesion. A comparison is made between the hydrogen-bond networks of this form and those of the monohydrate and hygroscopic anhydrous forms of [alpha]-lactose.

Keywords: X-ray powder diffraction; crystalline energy; Monte-Carlo simulated anealing method.


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