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Your search keyword '"Roca-Paixão, Luisa"' showing total 8 results
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8 results on '"Roca-Paixão, Luisa"'

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

Author

Guerain, Mathieu, Correia, Natalia T., Roca-Paixão, Luisa, Chevreau, Hubert, and Affouard, Frederic

Subjects
X-ray powder diffraction, SIMULATED annealing, SYNCHROTRONS, CRYSTAL structure, DENSITY functional theory, LATTICE constants
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. [ABSTRACT FROM AUTHOR]

Published
2024
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