Structure of Equilenin at 100?K: an estrone-related steroid

Frampton C.S.; MacNicol D.D.

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Structure of Equilenin at 100?K: an estrone-related steroid

机译：Equilenin在100？K的结构：与雌酮有关的类固醇

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The structure of the estrone-related steroid, Equilenin, C18H18O2 (systematic name 3-hy-droxy-13-methyl-11,12,13,14,15,16-hexa-hydro-cyclo-penta-[a]phen-anthren-17-one), has been determined at 100?K. The crystals are ortho-rhom-bic, P212121, and the absolute structure of the mol-ecule in the crystal has been determined by resonant scattering [Flack parameter = ?0.05?(4)]. The C atoms of the A and B rings are almost coplanar, with an r.m.s. deviation from planarity of 0.0104??. The C ring has a sofa conformation, while the D ring has an envelope conformation with the methine C atom as the flap. The keto O atom and the methyl group are translated 0.78 and 0.79??, respectively, from the equivalent positions on 17β-estrone. In the crystal, mol-ecules are linked by O—H?O hydrogen bonds, forming chains parallel to the c-axis direction.

机译：与雌酮有关的类固醇Equilenin C18H18O2的结构（系统名称3-hy-droxy-13-methyl-11,12,13,14,15,16-hexa-hydro-cyclo-penta- [a] phen- anthren-17-one），已确定为100？K。晶体是斜方晶的，P212121，并且晶体中的分子-晶胞的绝对结构已经通过共振散射确定[Flack参数=？0.05？（4）]。 A和B环的C原子几乎共面，r.m.s.与平面度的偏差为0.0104Ω。 C环具有沙发构象，而D环具有以次甲基C原子为瓣的包封构象。酮O原子和甲基分别从17β-雌酮上的等效位置翻译成0.78和0.79′。在晶体中，mol-ecules通过OH H2O氢键连接，形成平行于c轴方向的链。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2017年第8期|共4页
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Frampton C.S.; MacNicol D.D.;
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1. Equilenin: a specific fluorescent probe for steroid—protein interactions in sex steroid‐binding protein [J] . Petra Philip H., Ross J.B.Alexander, Torres Paul FEBS Letters . 1982,第2期

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2. Structural and vibrational studies of equilenin, equilin and estrone steroids [J] . Silvia Antonia Brandan Biointerface Research in Applied Chemistry . 2019,第6期

机译：Equilenin，Equilin和Estrone类固醇的结构和振动研究
3. A novel strategy for the enantioselective synthesis of the steroidal framework using cascade ring expansion reactions of small ring systems - Asymmetric total synthesis of (+)-equilenin [J] . Nemoto H., Fukumoto K., Ihara M., Tetrahedron letters: The International Journal for the Rapid Publication of Preliminary Communications in Organic Chemistry . 1999,第5期

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6. Structure of Equilenin at 100 K: an estrone-related steroid [O] . Christopher S. Frampton, David D. MacNicol 2017

机译：在100 K时雌激素的结构：与雌酮有关的类固醇
7. Structure of Equilenin at 100 K: an estrone-related steroid [O] . Christopher S. Frampton, David D. MacNicol 2017

机译：Equilenin的结构在100 k：雌激素相关类固醇
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Structure of Equilenin at 100?K: an estrone-related steroid

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