Chekhlov A N, Ionov S P
Bioorg Khim. 1984 Jan;10(1):109-15.
The conformational analysis of estrone and its derivatives has been performed using the crystallographic data. It is shown that the estrone backbone may have four different conformers due to the conformational flexibility of the B- and D-rings. The correlation plots describing the conformations of the B- and D-rings are given. There is no apparent correlation between the nature of the substituent at C (3) and the overall conformation of the estrone backbone. An X-ray analysis of 3-deoxyestrone has also been undertaken. The crystal data are: space group P212121, Z = 4(C18H22O), a 25,240 (3), b 8,049 (2), c 7,002 (3) A, V 1423 A3, dcalc 1,19 g X cm.-3. The final reliability factors are: R 3,71% and Rw 4,23% for 1501 observed reflections measured on an automatic diffractometer.
已利用晶体学数据对雌酮及其衍生物进行了构象分析。结果表明，由于B环和D环的构象灵活性，雌酮主链可能有四种不同的构象。给出了描述B环和D环构象的相关图。C(3)位取代基的性质与雌酮主链的整体构象之间没有明显的相关性。还对3-脱氧雌酮进行了X射线分析。晶体数据为：空间群P212121，Z = 4(C18H22O)，a 25,240(3)，b 8,049(2)，c 7,002(3) Å，V 1423 Å3，dcalc 1,19 g X cm.-3。对于在自动衍射仪上测量的1501个观察反射，最终的可靠性因子为：R 3.71%，Rw 4.23%。
