高等学校化学学报

高等学校化学学报 ›› 1990, Vol. 11 ›› Issue (3): 319.

• 研究简报 • 上一篇    下一篇

2-乙酰基雌酚酮和2-乙酰基雌二醇-17β-乙酸酯的晶体和分子结构

唐作华, 谢如刚, 段晓峰, 张华北   

  1. 四川大学化学系
  • 收稿日期:1988-05-26 出版日期:1990-03-24 发布日期:1990-03-24
  • 通讯作者: 唐作华
  • 基金资助:

    国家自然科学基金

The Crystal and Molecular Structure of 2-Acetyl-3-Hydroxyestra-l,3,5(10)-Trien- 17-one(3a) and 2-Aceryl-Estra-l,3,5(10)-Trien-3, 170-Diol 17-Acetate(3b)

Tang Zuohua, Xie Rugang, Duan Xiaofeng, Zhang Huabei   

  1. Department, of Chemistry, Sichuan University, Chengdu
  • Received:1988-05-26 Online:1990-03-24 Published:1990-03-24

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摘要： 雌甾化合物的晶体结构已有较多的研究[1],本文用X射线衍射法对2-乙酰基雌酚酮(Ⅰ)和2-乙酰基雌二醇-17β-乙酸酯(Ⅱ)二化合物的晶体和分子结构进行了研究。

关键词: 合成, 结晶, 结构测定

Abstract: In this paper, 2-Acetyl-3-hydroxyestra-1,3,5(10)-trien-17-one (3a) ( Ⅰ ) and 2-Acetyl-estra-1,3,5 (10)-trien-3, 17BB-diol 17-acetate (3b) ( Ⅱ ) were synthesized, and their single crystals have were grown. The crystal structures of compound ( Ⅰ ) and ( Ⅱ ) were determined on the Nicolet four-circle diffractometer. Both compounds ( Ⅰ ) and ( Ⅱ ) belong to orthogonal crystal system. Crys-tallographicdata. ( Ⅰ ) space group C2221, a=10. 4361(29)Å, 6=11. 6299(36)Å, c=29. 2196 (107)Å. V = 3546. 41(1. 82) Å3, Z = 8; (Ⅱ ) space group p212121, a=7. 2312(21)Å, b = 12. 9008(50)Å, c=20.6798(75)Å, V=1929.16(75) Å3 Z=4. The rough molecular structures were obtained by the direct method. Refinement was carried out by the full-matrix least-square. The structures were refined to final R1 =0.0423 and RⅡ =0. 0368 for 1092 and 1625 observational reflections respectively. The results show that molecular inner-hydrogen bonds exist in both compounds ( Ⅰ ) and ( Ⅱ ). Ring Aof both compounds is planar and ring B, Cand Dare semi-chair, chair and envelope forms, respectively.

Key words: Synthesis, Crystallization, Structural determination

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