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11 beta-hydroxy-9 beta-estrone.

W L Duax1, J F Griffin, P D Strong

  • 1Medical Foundation of Buffalo, Inc., New York 14203.

Acta Crystallographica. Section C, Crystal Structure Communications
|June 15, 1989
PubMed
Summary
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This study details the crystal structure of a compound (C18H22O3) and its intermolecular interactions. The findings reveal distinct interaction patterns compared to more potent estrogens, offering insights into structure-activity relationships.

Area of Science:

  • Crystallography
  • Structural Chemistry
  • Medicinal Chemistry

Background:

  • Estrogens are crucial hormones with diverse physiological roles.
  • Understanding the structural basis of estrogenic activity is key for drug design.
  • Intermolecular interactions significantly influence the biological activity of small molecules.

Purpose of the Study:

  • To determine the crystal structure of the compound C18H22O3.
  • To analyze the intermolecular interactions present in the crystal lattice.
  • To compare these interactions with those of known potent estrogens.

Main Methods:

  • Single-crystal X-ray diffraction was employed for structure determination.
  • The crystal structure was solved and refined using standard crystallographic software.

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  • Intermolecular contacts were analyzed using crystallographic tools.

    • Main Results:

    • The crystal structure of C18H22O3 was successfully determined (trigonal, P3(2), a = 10.091(1), c = 12.271(1) A).
    • The final R-factor was 0.056 for 1468 observed reflections.
    • The observed pattern of intermolecular interactions differs from that of more potent estrogens, particularly concerning the 11 beta-hydroxy substitution.

    Conclusions:

    • The 11 beta-hydroxy substitution influences the intermolecular packing and interactions.
    • The structural insights may contribute to understanding the mechanism of estrogenic activity.
    • This study provides a structural basis for further investigations into estrogen receptor modulators.