Crystal structure of calcium L-5-methyltetrahydrofolate trihydrate type I, C20H23N7O6Ca(H2O)3
- Illinois Institute of Technology, Chicago, IL (United States); North Central College, Naperville, IL (United States)
- Illinois Mathematics and Science Academy, Aurora, IL (United States)
The crystal structure of L-5-methyltetrahydrofolate calcium trihydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Calcium levomefolate trihydrate crystallizes in space group P212121 (#19) with a = 7.1706(6), b = 6.5371(5), c = 53.8357(41) Å, V = 2523.58(26) Å3, and Z = 4. The structure is characterized by alternating hydrophobic and hydrophilic layers along the c-axis. The Ca cations are 7-coordinate, and share edges to form chains along the b-axis. Each of the water molecules acts as a donor in two hydrogen bonds. The coordinated water molecule makes two strong intermolecular O–H∙∙∙O hydrogen bonds to carboxyl and carbonyl groups. The two zeolitic water molecules form weaker hydrogen bonds, to carbonyl O atoms, ring N atoms, and aromatic C atoms. Several N–H∙∙∙O/N hydrogen bonds, as well as C–H∙∙∙O hydrogen bonds, also contribute to the lattice energy.
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC02-06CH11357
- OSTI ID:
- 2423337
- Journal Information:
- Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 3 Vol. 38; ISSN 0885-7156
- Publisher:
- Cambridge University PressCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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