CRYSTAL AND MOLECULAR STRUCTURE OF DEHYDROCRYDALINE CHLORIDE

来源 :Science in China,Ser.B | 被引量 : 0次 | 上传用户:PILIYADAN
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The crystals of alkaloid Dehydrocrydaline chloride (C_(22)H_(24)NO_4·HCl) belong to the orthorhombic system. The space group is D_(2k)~(14)-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 ion.In this paper the small molecule structure and the network of water molecules are described. The space of is D_ (2k) ~ (14) -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 ion. this paper the small molecule structure and the network of water molecules are described.
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