2—甲酰基雌二醇和2—甲酰基雌酚酮的晶体和分子结构

THE CRYSTAL AND MOLECULAR STRUCTURE OF 2-FORMYLESTRADIOL AND 2-FORMYLESTRONE

本文用X射线衍射法测定了雌甾化合物的衍生物2—甲酰雌二醇和2—甲酰基雌酚酮的晶体和分子结构。

In this paper,2-Formylestradiol ( Ⅰ ) and 2-Formylestrone (Ⅱ)were synthesized by us, and their single crystals had been growno The crystal and molecular structures of ( Ⅰ ) and (Ⅱ) were determined on the Nicleot four-circle diffractometer. ( Ⅰ )belong to monoclinic crystal system with space group P21. (Ⅱ)belong to orthogonal crysta Isystem with space group C2221 .crystal data are. (Ⅰ )a= 9. 2576(21) A, b= 13.0165(25) A, c= 13 .2963(37) A . Z = 4,(Ⅱ)a=10.4819 (25)A, b=11.5743(23)A ,c = 26.3495(43)A,Z = 8.The rough molecular structures were obtained by The diract method. Refinement was carried out by The full-matrix least-square.The structures were refined to final RⅠ= 0.0440 and RⅡ = 0.0454 for 1758 and 951 observational reflections respectivety. The results show: There are two similar structure molecules in (Ⅰ), and hydrogen bond exist between two molecules. Molecular inner-hydrogen bond exrst in (Ⅱ).Ring A of ( Ⅰ) and (Ⅱ) is planar and ring B,C and D are semi-chair, chair and envelope form.