Theophylline 鹽酸鹽의 結晶構造

Abstract

The crystal structure of theophylline Hydrochleride, C_(7) H_(9) O_(2) Cl, has been determined by w-Ray diffraction methods. The crystals are orthorhombic, Sapce group Pna2, with a=14.30, a= 11.82, c=6.77Å and 4 molecules per unit cell. X-ray intensity data. was obtained from Weissemberg moving film photographs for six layers of the c-axis. The approximate structore was derived by means of Patterson synthesis, and refinement of aotmic coordinates were achieved by successiue three dimensional Fourier synthesis. The theophylline ring is planar. Hydrogen bonds linking a theophylline molecule to chlorine atoms and short Van der Waals contacts with other theophylline molecules, lie approximately in the plane of the morecule.