Structure of racemic calcium 5-methyltetrahydrofolate trihydrate from synchrotron powder diffraction data and density functional theory
Year: 2025
Type: article
Abstract: The crystal structure of the racemic title compound, poly[[(μ-(2 S )-2-{[4-({[(6 S )-2-amino-5-methyl-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioato)diaquacalcium(II)] monohydrate], {[Ca(C 20 H 23 N 7 O 6 )(H 2 O) 2 ]·H 2 O} n (space group P 2 1 / c ) has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. The structure consists of alternating hydrophilic (Ca/O) and hydrophobic layers lying parallel to the bc plane. An extensive network of O—H...O hydrogen bonds link the Ca coordination spheres within the layers. The anions link the Ca 2+ ions into chains propagating along the b -axis direction. N—H...O hydrogen bonds link the Ca/O units and the anion layers. The calcium ion is 6-coordinate (distorted octahedral), and is isolated. The coordination sphere consists of two water molecules, a chelated carboxylate group, a monodentate carboxylate group, and a carbonyl group. Both the Ca coordination geometry and the extended structure are very different than that of the previously determined enantiopure calcium L-5-methyltetrahydrofolate trihydrate (Form I).
Authors: Jacob K. Salazar, James A. Kaduk
Institution: North Central College
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $500
OpenAlex ID: W7109168217
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