Structure determination of riboflavin by synchrotron high-resolution powder X-ray diffraction

被引：0

作者：

Guerain, Mathieu ^{[1
]}

Affouard, Frederic ^{[1
]}

Henaff, Charline ^{[1
]}

Dejoie, Catherine ^{[2
]}

Danede, Florence ^{[1
]}

Siepman, Juergen ^{[3
]}

Siepman, Florence ^{[3
]}

Willart, Jean-Francois ^{[1
]}

机构：

[1] Université de Lille, Cnrs, Inrae, Centrale Lille, Umr 8207, Umet - Unité Matériaux et Transformations, Lille,F-59000, France

[2] European Synchrotron Radiation Facility, 71 avenue des Martyrs, Grenoble,38000, France

[3] Université de Lille, Inserm, Chu Lille, U1008, Lille,F-59000, France

来源：

Acta Crystallographica Section C: Structural Chemistry | 2021年 / 77卷

基金：

欧盟地平线“2020”;

关键词：

Crystal structure - Synchrotron radiation - Rietveld refinement - Synchrotrons - Monte Carlo methods;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The crystal structure of the stable form of vitamin B2 or riboflavin (C17H20N4O6) was solved using high-resolution powder X-ray diffraction (PXRD). The high-resolution PXRD pattern of riboflavin was recorded at room temperature at the European Synchrotron Radiation Facility (Grenoble, France). The starting structural model was generated using a Monte Carlo simulated annealing method. The final structure was obtained through Rietveld refinement. The positions of the H atoms belonging to hydroxy groups were estimated from computational energy minimizations. The symmetry is orthorhombic with the space group P212121 and the following lattice parameters: a = 20.01308, b = 15.07337 and c = 5.31565 14;Å. © 2021 EDP Sciences. All rights reserved.

引用

页码：800 / 806