Title :

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

Author(s) :

Guerain, Mathieu [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Affouard, Frédéric [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Henaff, Charline [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Dejoie, Catherine [Auteur]
European Synchroton Radiation Facility [Grenoble] [ESRF]
Danede, Florence [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Siepmann, Juergen [Auteur]
Advanced Drug Delivery Systems (ADDS) - U1008
Siepmann, Florence [Auteur]
Advanced Drug Delivery Systems (ADDS) - U1008
willart, Jean-François [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207

Journal title :

Acta Crystallographica Section C Structural Chemistry

Volume number :

77

Pages :

800-806

Publisher :

International Union of Crystallography (IUCr)

Publication date :

2021-11-22

ISSN :

2053-2296

English keyword(s) :

powder diffraction
crystal structure
riboflavin
Monte Carlo simulated annealing
computational energy minimization
API
synchrotron

HAL domain(s) :

Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Physique [physics]/Matière Condensée [cond-mat]/Matière Molle [cond-mat.soft]
Physique [physics]/Matière Condensée [cond-mat]/Systèmes désordonnés et réseaux de neurones [cond-mat.dis-nn]

English abstract : [en]

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 ...
Show more >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 Å.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
INRA
ENSCL

Collections :

• Advanced Drug Delivery Systems (ADDS) - U1008
• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Matériaux Moléculaires et Thérapeutiques

Submission date :

2021-11-30T18:09:20Z
2021-12-07T15:20:38Z
2022-01-31T09:32:29Z
2022-01-31T14:27:14Z