Title :

Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients

Author(s) :

Guerain, Mathieu [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
T. Correia, Natália [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Roca Paixao, Luisa-Viviane [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Chevreau, Hubert [Auteur]
Synchrotron SOLEIL [SSOLEIL]
Affouard, Frédéric [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207

Journal title :

Acta Crystallographica Section C Structural Chemistry

Volume number :

80

Pages :

37-42

Publisher :

International Union of Crystallography (IUCr)

Publication date :

2024-01-28

ISSN :

2053-2296

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]

English abstract : [en]

The crystal structure of a new 1:1 cocrystal of carbamazepine and S-naproxen (C15H12N2O·C14H14O3) was solved from powder X-ray diffraction (PXRD). The PXRD pattern was measured at the high-resolution beamline CRISTAL at ...
Show more >The crystal structure of a new 1:1 cocrystal of carbamazepine and S-naproxen (C15H12N2O·C14H14O3) was solved from powder X-ray diffraction (PXRD). The PXRD pattern was measured at the high-resolution beamline CRISTAL at synchrotron SOLEIL (France). The structure was solved using Monte Carlo simulated annealing, then refined with Rietveld refinement. The positions of the H atoms were obtained from density functional theory (DFT) ground-state calculations. The symmetry is orthorhombic with the space group P212121 (No. 19) and the following lattice parameters: a = 33.5486 (9), b = 26.4223 (6), c = 5.3651 (10) Å and V = 4755.83 (19) Å3.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Matériaux Moléculaires et Thérapeutiques

Submission date :

2024-02-14T12:55:20Z
2024-02-16T07:04:09Z
2024-02-16T09:46:16Z
2024-02-19T09:37:05Z
2024-02-24T15:14:36Z
2024-03-18T16:00:35Z