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The structure of 1,25-dihydroxycholecalciferol, 1,25-dihydroxy-9,10-secocholesta-5,7,10(19)-trien-3-ol, has been solved by direct methods and refined against F2 to R1 = 0.08 for 2637 reflections with F > 4σ(F) and 0.222 for all 3412 data. Crystal data: C27H44O3.3H2O, Mr = 470.67, orthorhombic, P212121, a = 6.234 (2), b = 15.628 (3), c = 30.749 (10) Å, V = 2995.7 (15) Å3, Z= 4, Dx = 1.044 Mg m−3, (Cu Kα) = 1.54178 Å, μ = 0.572 mm−1, F(000) = 1040, room temperature. Of the three water molecules present in the crystals of this compound, one is involved in a network of hydrogen bonds formed with the hydroxyl groups of the compound, the remaining two are disorderly arranged in channels formed along the crystallographic x axis with no hydrogen-bonding interactions with the compound molecules. The conformation of the cyclohexane-like ring A was found to be exclusively in the β form. Stabilization of the conformer in the solid state may be due to the formation of hydrogen bonds to water molecules, as well as to the symmetry-related 1,25-(OH)2-vitamin D3 molecules.

Supporting information

cif

Crystallographic Information File (CIF)
Contains datablock vitd3

fcf

Structure factor file (CIF format)
Contains datablock vitd3

CCDC reference: 131584

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