Chernyshev Vladimir V, Stephens Peter W, Yatsenko Alexandr V, Ryabova Olga B, Makarov Vadim A
Department of Chemistry, Moscow State University, 119992 Moscow, Russia.
J Pharm Sci. 2004 Dec;93(12):3090-5. doi: 10.1002/jps.20204.
The three-dimensional solid-state structures of prazosin hydrochloride, C19H22N5O4+.Cl- (A), and prazosin free base, C19H21N5O4 (B), have been determined by synchrotron X-ray powder diffraction. A and B crystallize in triclinic P-1 and monoclinic Cc space groups, respectively, with one structural unit per asymmetric part. In A and B, the prazosin molecule adopts different conformations, which do not correspond to those obtained by DFT optimizations of protonated and free prazosin.
通过同步辐射X射线粉末衍射确定了盐酸哌唑嗪（C19H22N5O4 +.Cl-，A）和哌唑嗪游离碱（C19H21N5O4，B）的三维固态结构。A和B分别在三斜晶系P-1和单斜晶系Cc空间群中结晶，每个不对称部分有一个结构单元。在A和B中，哌唑嗪分子采用不同的构象，这些构象与质子化和游离哌唑嗪的DFT优化所得到的构象不同。
