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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality.
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Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality.

机译：一些合成的2-oxa-类固醇的晶体化学：构象，堆积图案和同构性。

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摘要

The crystal structures of six synthetic 2-oxa-steroids (A-ring lactone steroids) have been determined by single-crystal X-ray diffraction. The conformation and hydrogen bonding in these oxa-steroids is compared with packing motifs in the natural steroids and the anabolic agent, Anavar. O-H...O hydrogen bonding with lactone carbonyl O is the preferred arrangement in molecules with a C-OH group. The donor H atoms of A, B and D rings participate in C-H...O interactions with lactone carbonyl O and D-ring hydroxyl/ketone O acceptor atoms. The conformation of the lactone ring in these analogues is different from the natural androgens because replacement of the C2-methylene group by an O atom changes the geometry of the A ring. Two structurally related lactone steroids provide the first example of O-H...O/C-H...O interaction mimicry and furthermore the two components form a binary solid solution. The O-H...O and C-H...O hydrogen bonds in 2-oxa-steroid crystal structures are analysed and the observed preferences discussed in terms of geometric and chemical factors.
机译：已经通过单晶X射线衍射确定了六个合成的2-氧杂-甾族化合物（A-环内酯甾族化合物）的晶体结构。将这些氧杂类固醇中的构象和氢键与天然类固醇和合成代谢剂Anavar中的堆积图案进行了比较。在具有C-OH基团的分子中，与内酯羰基O的O-H ... O氢键是优选的排列。 A，B和D环的供体H原子与内酯羰基O和D环羟基/酮O受体原子参与C-H ... O相互作用。这些类似物中内酯环的构象不同于天然雄激素，因为用O原子取代C2-亚甲基会改变A环的几何形状。两种结构相关的内酯类固醇提供了O-H ... O / C-H ... O相互作用模拟的第一个实例，此外，这两种组分形成了二元固溶体。分析了2-氧杂-甾族晶体结构中的O-H ... O和C-H ... O氢键，并根据几何和化学因素讨论了观察到的偏爱。

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