l -5-甲基四氢叶酸三水合钙C20H23N7O6Ca(H2O)3的晶体结构

IF 0.3 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2023-09-01 DOI:10.1017/s0885715623000246

James A. Kaduk, Nilan V. Patel, Joseph T. Golab

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引用次数: 0

摘要

利用同步加速器x射线粉末衍射数据对l -5-甲基四氢叶酸三水合钙的晶体结构进行了解析和细化，并利用密度函数技术对其进行了优化。三水合左旋叶酸钙在空间群p21 1 2 1 21 1(#19)中结晶，a = 7.1706(6)， b = 6.5371(5)， c = 53.8357(41) Å， V = 2523.58(26) Å 3, Z = 4。该结构的特点是沿c轴有疏水层和亲水层交替存在。Ca阳离子为7坐标，沿b轴共享边形成链。每个水分子在两个氢键中充当供体。配位的水分子与羧基和羰基形成两个强的O - h⋯O氢键。这两个沸石水分子与羰基O原子、环N原子和芳香C原子形成较弱的氢键。几个N - h⋯O/N氢键，以及C-H⋯O氢键，也有助于晶格能量。

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Crystal structure of calcium L-5-methyltetrahydrofolate trihydrate type I, C₂₀H₂₃N₇O₆Ca(H₂O)₃

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 P 2 1 2 1 2 1 (#19) with a = 7.1706(6), b = 6.5371(5), c = 53.8357(41) Å, V = 2523.58(26) Å 3 , 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.

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来源期刊

$Powder Diffraction$

Powder Diffraction 工程技术-材料科学：表征与测试

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).