Acta Cryst. (2005). B61, 455-463 [ doi:10.1107/S0108768105017064 ]
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mixed lactose by X-ray powder diffractionAbstract: The mixed form of / lactose was obtained by heating amorphous -lactose at 443 K. NMR spectroscopy determined the stoichiometry of this mixed compound to be 1/1. The X-ray powder diffraction pattern was recorded at room temperature with a sensitive curved detector (CPS 120). The structure was solved by real-space methods (simulated annealing) followed by Rietveld refinements with soft constraints on bond lengths and bond angles. The H atoms of the hydroxyl groups were localized by minimization of the crystalline energy. The cell of 1/1 / lactose is triclinic with the space group P1 and contains two molecules (one molecule of each anomer). The crystalline cohesion is achieved by networks of O-H
O hydrogen bonds. The width of the Bragg peaks is interpreted through a microstructural approach in terms of isotropic strain effects and anisotropic size effects.
Keywords: mixed lactose; X-ray powder diffraction; simulated annealing.
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