Journal
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Volume 67, Issue -, Pages 499-507Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0108768111045113
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Funding
- 'Fonds pour la formation a la Recherche dans l'Industrie et dans l'Agriculture' (FRIA)
- UCB Pharma s.a.
- Region des Pays de la Loire
- Belgian National Fund for Scientific Research
- FNRS [2.4511.07]
- FNRS-FRFC
- Loterie Nationale [2.4578.02]
- FUNDP
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Pharmaceutical compounds are mostly developed as solid dosage forms containing a single-crystal form. It means that the selection of a particular crystal state for a given molecule is an important step for further clinical outlooks. In this context, piracetam, a pharmaceutical molecule known since the sixties for its nootropic properties, is considered in the present work. This molecule is analyzed using several experimental and theoretical approaches. First, the conformational space of the molecule has been systematically explored by performing a quantum mechanics scan of the two most relevant dihedral angles of the lateral chain. The predicted stable conformations have been compared to all the reported experimental geometries retrieved from the Cambridge Structural Database (CSD) covering polymorphs and cocrystals structures. In parallel, different batches of powders have been recrystallized. Under specific conditions, single crystals of polymorph (III) of piracetam have been obtained, an outcome confirmed by crystallographic analysis.
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