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Crystalline and molecular structure of the steroid acetoxy 17 beta cyano 5 alpha androstan 3 one/


, : Crystalline and molecular structure of the steroid acetoxy 17 beta cyano 5 alpha androstan 3 one/. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry 34(1): 249-254

Crystalline 17.beta.-acetoxy-5.alpha.-cyanoandrostan-3-one, C22H31O3N, is orthorhombic, P212121, Z = 4, with a = 14.155 (7), b = 12.480 (6) and c = 10.940 (6) .ANG. The structure was solved by direct methods (MULTAN) and refined by the least squares method to a final R value of 5.4% with 1543 observed intensities measured on a diffractometer. The effect of the cyano group on the structure is discussed. The D ring has the expected half-chair conformation but the endocyclic torsional angles around C(15)-C(16) and C(16)-C(17) relate it more to that of a 17-one steroid rather than steroids with other .beta.-substituents (including hydroxy) on C(17).

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