Structure of 17β-hydroxy-1,4-androstadien-3-one monohydrate C19H26O2·H2O

Abstract

The structure of the title compound, C19H26O2·H2O, was determined by X-rays.Mr=304.4, space groupP21,a=10.3113(6),b=10.3978(21),c=7.8710(9) A, γ=89.527(9)°,Vc=844(1) A3,Z=2,Dx=1.194 Mg m−3. CuKα radiation\(\left( {\bar \lambda = 1.54184{\AA}} \right)\),μ(CuKα)=5.9 cm−,F(000)=332. FinalR factor=0.046 (Rw=0.047) for 1002 unique reflections. The structure was solved usingMultan. The water molecule is the hydrogen donor to O(3) and a hydrogen acceptor from the O(17) hydroxyl group. RingA is rather flat relative to the rest of the steroid backbone and the O(3)-plane distance is 1.99 A.