A crystallographic and molecular modeling study of butyrophenones.
The X-ray crystal structures of four butyrophenone analogues have been completed and are reported herein. These include spiperone hydrochloride (I), N-methylspiperone hydrochloride (II), pimozide (III), and fluspirilene (IV). These structures were compared to other structurally similar molecules with similar pharmacological activity. In addition, a molecular modeling study was done in order to determine the low energy conformations of these molecules. It was found that calculations of parameters that describe the molecular conformations showed that all four molecules were structurally similar. Crystallographic data: [see text]
Liang
L
L
Department of Chemistry, Xavier University of Louisiana, New Orleans 70125, USA.
Zhu
N
N
White
J
J
Brown
C
C
Klein-Stevens
C L
CL
D002090:Butyrophenones / Q000737:chemistry; D003461:Crystallography / Q000379:methods*; D005484:Fluspirilene / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D010868:Pimozide / Q000737:chemistry*; D013134:Spiperone / Q000031:analogs & derivatives* / Q000737:chemistry
D002090:Butyrophenones; D010868:Pimozide; D013134:Spiperone; C039167:3-N-methylspiperone; D005484:Fluspirilene