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Updated: Jan 20, 2026
Single Crystal and Powder X-ray Diffraction
Published on: April 30, 2023
Structure of racemic calcium 5-methyl-tetra-hydrofolate trihydrate from synchrotron powder diffraction data and
Jacob K Salazar1, James A Kaduk1
1Department of Chemistry North Central College, 131 S Loomis St Naperville IL 60540 USA.
Abstract:
The crystal structure of the racemic title compound, poly[[(μ-(2S)-2-{[4-({[(6S)-2-amino-5-methyl-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioato)diaquacalcium(II)] monohydrate], {[Ca(C20H23N7O6)(H2O)2]·H2O} n (space group P21/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 hydro-philic (Ca/O) and hydro-phobic 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 Ca2+ 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 octa-hedral), and is isolated. The coordination sphere consists of two water mol-ecules, a chelated carboxyl-ate group, a monodentate carboxyl-ate group, and a carbonyl group. Both the Ca coordination geometry and the extended structure are very different than that of the previously determined enanti-opure calcium l-5-methyl-tetra-hydro-folate trihydrate (Form I).
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