CRYSTAL AND MOLECULAR STRUCTURE OF DEHYDROCRYDALINE CHLORIDE

作     者：饶子和 戴金璧 万柱礼 梁栋材 王鼎 RAO ZIHE, DAI JINBI WAN ZHULI LIANG DONGCAI (Institute of Biophysics, Academia Sinica, Beijing) AND WANG DING (Tianjin Institute of Materia Medica)

作者机构：Institute of Biophysics Academia Sinica Beijing Tianjin Institute of Materia Medica 

出 版 物：《Science in China,Ser.B》 (中国科学B辑(英文版))

年 卷 期：1983年第26卷第11期

页      面：1155-1165页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

主　　题：CI Cl CRYSTAL AND MOLECULAR STRUCTURE OF DEHYDROCRYDALINE CHLORIDE 

摘      要：The crystals of alkaloid Dehydrocrydaline chloride (C22H24NO4·HCl) belong to the orthorhombic system. The space group is D2k14-Pbcn with the unit cell parameters of a=8.528,b=23.317 and c=24.798, and eight molecules per unit cell. The coordinates for all the non-hydrogen atoms were found by using direct methods and Fourier syntheses. During the course of refinement of this structure （using least squares and difference Fouriers）, it was discovered that there are 4.5 water molecules with different occupancies in one asymmetric volume of the unit cell. The anisotropic refinement of non-hydrogen atoms and the isotropic refinement of non-aqueous hydrogen atoms led to a final R-factor of 0.053. Water molecules formed a relatively complex network around chloride *** this paper the small molecule structure and the network of water molecules are described.