Issue 6, 1973
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

Crystal and molecular structure of cortisol (11β,17α,21-trihydroxypregn-4-ene-3,20-dione) methanol solvate

Paul J. Roberts,   James C. Coppola,   Neil W. Isaacs  and  Olga Kennard  

Abstract

Cortisol methanol solvate crystallises in the orthorhombic space group P212121, with a= 14·372(4), b= 18·400(5), c= 7·706(2)Å, Z= 4. The structure was solved from diffractometer data by direct methods and refined to R 0·044 for 1908 observed reflexions.

Ring A is a distorted ‘sofa’, rings B and C are in the ‘chair’ configuration and ring D is close to a C(13) envelope, with a pseudorotational parameter Δ of 26·1°. The ring junctions B/C and C/D are both trans. The molecule as a whole is slightly convex towards the β-side, with an angle of 10·9° between the C(10)–C(19) and C(13)–C(18) vectors. The conformation of the C(17) side chain is compared with theoretical predictions based on MO and o.r.d. calculations.

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Article information

DOI
https://doi.org/10.1039/P29730000774
Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1973, 774-781

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Crystal and molecular structure of cortisol (11β,17α,21-trihydroxypregn-4-ene-3,20-dione) methanol solvate

P. J. Roberts, J. C. Coppola, N. W. Isaacs and O. Kennard, J. Chem. Soc., Perkin Trans. 2, 1973, 774 DOI: 10.1039/P29730000774

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