Crystal structure of 25-hydroxy-vitamin D3 monohydrate: a stereochemical analysis of vitamin D molecules
- 1 January 1977
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 4,p. 393-401
- https://doi.org/10.1039/p29770000393
Abstract
A three-dimensional X-ray diffraction study on the monohydrate of the 25-hydroxy-vitamin D3, the predominant metabolite of vitamin D3 in the blood and the immediate precursor of 1α,25-dihydroxy-vitamin D3, has provided the first high-precision molecular parameters for this class of molecules. A detailed comparative analysis of the solid state conformations of the rings and side-chain is made with those of other stucturally known vitamin D molecules, and the resulting stereochemical implications are discussed with respect to biological activities of various metabolites and active analogues. Crystals are monoclinic with Z= 2 in a unit cell of space group P21 and dimensions a= 10.600(1), b= 6.798(1), c= 18.142(2)Å, β= 103.75(2)°. The structure was solved by direct methods and refined to R 3.4% based on 2 012 independent intensities.Keywords
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