TY - JOUR
T1 - Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations
AU - Tilborg, Anaëlle
AU - Jacquemin, Denis
AU - Norberg, Bernadette
AU - Perpete, Eric
AU - Michaux, Catherine
AU - Wouters, Johan
N1 - Publication code : RES. ACAD.
PY - 2011
Y1 - 2011
N2 - 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. © 2011 International Union of Crystallography Printed in Singapore - all rights reserved.
AB - 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. © 2011 International Union of Crystallography Printed in Singapore - all rights reserved.
UR - http://www.scopus.com/inward/record.url?scp=81855193647&partnerID=8YFLogxK
U2 - 10.1107/S0108768111045113
DO - 10.1107/S0108768111045113
M3 - Article
SN - 0108-7681
VL - 67
SP - 499
EP - 507
JO - Acta Crystallographica. Section B: Structural Science
JF - Acta Crystallographica. Section B: Structural Science
IS - 6
ER -