Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients - Synchrotron Soleil Access content directly
Journal Articles Acta Crystallographica Section C : Structural Chemistry [2014-...] Year : 2024

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

Abstract

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.
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hal-04461398 , version 1 (16-02-2024)
hal-04461398 , version 2 (24-02-2024)

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Mathieu Guerain, Natalia T. Correia, Luisa-Viviane Roca Paixao, Hubert Chevreau, Frédéric Affouard. Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients. Acta Crystallographica Section C : Structural Chemistry [2014-..], 2024, Acta Crystallographica Section C Structural Chemistry, 80 (2), pp.37-42. ⟨10.1107/s2053229624000639⟩. ⟨hal-04461398v1⟩
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