Sutton P A, Byrn S R
J Pharm Sci. 1987 Mar;76(3):253-8. doi: 10.1002/jps.2600760316.
This paper reports the crystal structure of the propanol solvate of 9 alpha-fluorocortisol acetate, which crystallizes in the monoclinic space group P21 [a = 7.470 (6), b = 14.78 (1), c = 12.310 (9), beta = 105.2 degrees, Z = 2, R = 0.061, and the tetragonal unsolvated crystal form (a = b = 9.208 (2), c = 49.284 (9), P4(1)2(1)2, Z = 8, R = 0.050)]. The molecular structure of fluorocortisol acetate in the two crystal forms differs primarily in the A ring and acetoxy orientation. The A ring of the steroid in the tetragonal crystal was found to be disordered, and exists in both a normal and inverted conformation. The A ring of the steroid in the monoclinic propanol solvate has the normal (1 alpha, 2 beta half-chain) conformation. The differences in the conformation of the side chain and the A ring appear to reflect the conformational variability in 9 alpha-fluorocortisol acetate.
本文报道了醋酸9α-氟皮质醇丙醇溶剂化物的晶体结构，其结晶于单斜空间群P21 [a = 7.470 (6)，b = 14.78 (1)，c = 12.310 (9)，β = 105.2°，Z = 2，R = 0.061]，以及四方无溶剂晶体形式（a = b = 9.208 (2)，c = 49.284 (9)，P4(1)2(1)2，Z = 8，R = 0.050）。两种晶体形式中醋酸氟皮质醇的分子结构主要在A环和乙酰氧基取向上有所不同。发现四方晶体中甾体的A环无序，且以正常和倒置构象存在。单斜丙醇溶剂化物中甾体的A环具有正常（1α，2β半链）构象。侧链和A环构象的差异似乎反映了醋酸9α-氟皮质醇构象的变异性。
