17α-Hydroxy-17-methylandrost-4-ene-17-one is a complex of two steroid molecules with water and its crystal structure has been determined by X-ray crystallographic techniques. The transparent plate-like crystals of this compound crystallized in the orthorhombic space group P212121, with unit cell parameters: a = 6.382(2), b = 12.841(5), c = 43.350(2) Å, λ(Mo Kα) = 0.71073 Å, Z = 8. The structure has been solved by direct methods and refined to R = 0.047, wR = 0.086. There are two crystallographically independent molecules, I and II, in the asymmetric unit. In both the molecules, rings A and D adopt a distorted half-chair conformation while rings B and C exist in chair conformation. The crystal structure is stabilized by intermolecular O−H⋯O and C−H⋯O hydrogen bonds.
X-ray crystallography crystal structure ring conformations hydrogen bonds