Crystal structure of bis-[4-(1H-pyrrol-1-yl)phen-yl] ferrocene-1,1'-di-carboxyl-ate: a potential chemotherapeutic drug.
Crystal structure of bis-[4-(1H-pyrrol-1-yl)phen-yl] ferrocene-1,1'-di-carboxyl-ate: a potential chemotherapeutic drug.
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DOI：
10.1107/s2056989015007446
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发表时间：
2015-05-01
期刊：
影响因子：
--
通讯作者：
Meléndez E
中科院分区：
文献类型：
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作者：
Pérez WI;Rheingold AL;Meléndez E
具有电化学活性侧基的二取代二茂铁的固态结构已被确定。这是一种潜在的化疗药物。标题铁(II)络合物[Fe(C16H12NO2)2]在斜方空间群Pbca中结晶，Fe2+阳离子位于反演中心。环戊二烯基 (Cp) 环采用反构象，与其他取代的二茂铁相反，其中 Cp 环呈现几乎重叠的构象。 Cp和芳香环位于平面外，扭转角为70.20 (12)°，并且C(Cp)—C(CO)键长比典型的CC单键短，这表明Cp π体系具有部分双键特征和离域。该配合物的结构与我们实验室合成的其他官能化二茂铁进行了比较。
The solid-state structure of a disubstituted ferrocene with electrochemically active pendant groups has been determined. This is a potential chemotherapeutic drug. The title iron(II) complex, [Fe(C16H12NO2)2], crystallizes in the orthorhombic space group Pbca with the Fe2+ cation positioned on an inversion center. The cyclopentadienyl (Cp) rings adopt an anti conformation in contrast with other substituted ferrocenes in which the Cp rings appear in a nearly eclipsed conformation. The Cp and the aromatic rings are positioned out of the plane, with a twist angle of 70.20 (12)°, and the C(Cp)—C(CO) bond length is shorter than a typical C—C single bond, which suggests a partial double-bond character and delocalization with the Cp π system. The structure of the complex is compared to other functionalized ferrocenes synthesized in our laboratory.