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Crystal structure of tetrahydrocortisol

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Abstract

The crystal structure of tetrahydrocortisol (3α, 11β, 17α,21-tetrahydroxy-5β-pregnan-20-one), C21H34O5, has been determined by X-ray diffraction using CuKα radiation. The crystals are orthorhombic, P212121 witha=7.696(5),b=10.227(2),c=23.688(5) Å and Z=4. The structure was solved by direct methods and refined to a finalR-value of 0.053 with 1714 observed reflections. The rings A, B, C, D arecis, trans, andtrans fused, respectively. The rings, A, B, C, have almost perfect chair conformations and D has a distorted envelope conformation. The steroid skeleton as a whole is somewhat convex toward the β-side. The molecules are held together by a three-dimensional network of hydrogen bonds. Despite the similar cell constants and common space group of the title compound with cortisone and 17α-hydroxyprogesterone, they are not isostructural.

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Authors and Affiliations

  1. Serbian Academy of Sciences and Arts—Branch in Novi Sad, Novi Sad, S. Markovića 6, Serbia

    B. Ribár

  2. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Vojvode Stepe 450, P.O. Box 146, Belgrade, Serbia

    S. Vladimirov & D. Živanov-Stakić

  3. Institut für Kristallographie, Freie Universität Berlin, Takustr. 6, 14195, Berlin, Germany

    M. Strumpel

Authors
  1. B. Ribár
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  2. S. Vladimirov
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  3. D. Živanov-Stakić
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  4. M. Strumpel
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Ribár, B., Vladimirov, S., Živanov-Stakić, D. et al. Crystal structure of tetrahydrocortisol. J Chem Crystallogr 25, 499–503 (1995). https://doi.org/10.1007/BF01665707

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  • DOI: https://doi.org/10.1007/BF01665707

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