Conformational studies. Part 11. Crystal and molecular structure of the anaesthetic, 3α-hydroxy-5α-pregnane-11,20-dione
- 1 January 1978
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 10,p. 1042-1044
- https://doi.org/10.1039/p29780001042
Abstract
The title compound (1), C21H32O3, forms orthorhombic crystals, space group P212121, with Z= 4 in a cell of dimensions a= 7.372(3), b= 13.561(5), c= 18.493(7)Å. The structure was determined by direct methods and refined by full-matrix least-squares calculations to R 0.063 for 1 167 observed reflections. The conformation of each of the six-membered rings is a chair; that of the five-membered ring D is mid-way between a half-chair and a C(13) envelope. In the crystal the molecules are linked together in chains parallel to the b axis by weak O–H O hydrogen bonds [O O 2.95(1)Å].Keywords
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