TY - JOUR
T1 - Surface Induced Phenytoin Polymorph. 1. Full Structure Solution by Combining Grazing Incidence X-ray Diffraction and Crystal Structure Prediction
AU - Braun, Doris E.
AU - Rivalta, Arianna
AU - Giunchi, Andrea
AU - Bedoya-Martinez, Natalia
AU - Schrode, Benedikt
AU - Venuti, Elisabetta
AU - Della Valle, Raffaele Guido
AU - Werzer, Oliver
PY - 2019/11/6
Y1 - 2019/11/6
N2 - Understanding the behavior and properties of molecules assembled in thin layers requires knowledge of their crystalline packing. The drug phenytoin (5,5-diphenylhydantoin) is one of the compounds that can be grown as a surface induced polymorph. By using grazing incidence X-ray diffraction, the monoclinic unit cell of the new form II can be determined, but, due to crystal size and the low amount of data, a full solution using conventional structure solving strategies fails. In this work, the full solution has been obtained by combining computational structure generation and experimental results. The comparison between the bulk and the new surface induced phase reveals significant packing differences of the hydrogen-bonding network, which might be the reason for the faster dissolution of form II with respect to form I. The results are very satisfactory, and the method might be adapted for other systems, where, due to the limited amount of experimental data, one must rely on additional approaches to gain access to more detailed information to understand the solid-state behavior.
AB - Understanding the behavior and properties of molecules assembled in thin layers requires knowledge of their crystalline packing. The drug phenytoin (5,5-diphenylhydantoin) is one of the compounds that can be grown as a surface induced polymorph. By using grazing incidence X-ray diffraction, the monoclinic unit cell of the new form II can be determined, but, due to crystal size and the low amount of data, a full solution using conventional structure solving strategies fails. In this work, the full solution has been obtained by combining computational structure generation and experimental results. The comparison between the bulk and the new surface induced phase reveals significant packing differences of the hydrogen-bonding network, which might be the reason for the faster dissolution of form II with respect to form I. The results are very satisfactory, and the method might be adapted for other systems, where, due to the limited amount of experimental data, one must rely on additional approaches to gain access to more detailed information to understand the solid-state behavior.
UR - http://www.scopus.com/inward/record.url?scp=85073168289&partnerID=8YFLogxK
U2 - 10.1021/acs.cgd.9b00857
DO - 10.1021/acs.cgd.9b00857
M3 - Article
AN - SCOPUS:85073168289
SN - 1528-7483
VL - 19
SP - 6058
EP - 6066
JO - Crystal Growth & Design
JF - Crystal Growth & Design
IS - 11
ER -