Structure determination of a new cocrystal of carbamazepine and DL-tartaric acid by synchrotron powder X-ray diffraction

Acta Crystallographica. Section C, Structural Chemistry
Mathieu GuerainFrédéric Affouard

Abstract

The crystal structure of a new cocrystal of carbamazepine (systematic name: 5H-dibenzo[b,f]azepine-5-carboxamide, C15H12N2O) and DL-tartaric acid (C4H6O6), obtained by liquid-assisted grinding, was solved by powder X-ray diffraction (PXRD). The high-resolution PXRD pattern of this new phase was recorded at room temperature thanks to synchrotron experiments at the European Synchrotron Radiation Facility (Grenoble, France). The starting structural model was generated by a Monte-Carlo simulated annealing method. The final structure was obtained through Rietveld refinement and an energy minimization simulation was used to estimate the H-atom positions. The stability of the proposed structure as a function of temperature was also assessed from molecular dynamics simulations. The symmetry is monoclinic (space group P21/c) and contains eight molecules per unit cell, namely, four DL-tartaric acid and four carbamazepine molecules.

References

Jul 18, 2000·Journal of Pharmaceutical and Biomedical Analysis·C RustichelliS Tommasini
Jun 7, 2002·Acta Crystallographica. Section C, Crystal Structure Communications·Paul E LunerDale C Swenson
Nov 29, 2002·Acta Crystallographica. Section B, Structural Science·Iain D H OswaldColin R Pulham
Nov 7, 2003·Journal of Pharmaceutical Sciences·Adam L GrzesiakAdam J Matzger
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Jan 31, 2006·Journal of Pharmaceutical Sciences·Peddy VishweshwarMichael J Zaworotko
Jun 9, 2009·Crystal Growth & Design·Nate Schultheiss, Ann Newman
Nov 3, 2010·The Journal of Pharmacy and Pharmacology·Tomislav Friščić, William Jones
May 27, 2011·Chemical Communications : Chem Comm·Jean-Baptiste ArlinAlastair J Florence
Feb 1, 2011·Journal of Applied Crystallography·Kevin S EcclesSimon E Lawrence
Nov 30, 2012·Journal of Pharmaceutical Sciences·Harry G Brittain
Feb 21, 2013·Acta Crystallographica. Section E, Structure Reports Online·T MohandasP Sakthivel
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Feb 13, 2020·Journal of Applied Crystallography·Clare F MacraePeter A Wood

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Citations

Jun 3, 2021·Pharmaceutics·Mizraín Solares-BrionesJuan M Germán-Acacio
Sep 28, 2020·International Journal of Pharmaceutics·Anthony DupontJean-François Willart

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