The title compound 1-ferrocenyl-3,3-bis(methylthio)prop-2-en-1-one (1), a key intermediate in the synthesis of ferrocene-containing heterocycles, has been characterized by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic space group P21/c with 8 molecules in the unit cell. Unit cell parameters are 12.8159(10), 10.8121(9), and 20.8411(16) Å for a, b and c, respectively with β = 98.985(4)°. There are two distinct molecules in the asymmetric unit (A and B). Both molecules display a nearly eclipsed conformation with respect to the individual intramolecular cyclopentadienyl units in addition to close intramolecular contacts between the carbonyl O atom and one S atom of the bis-methylthiol functionality. Close intermolecular contacts involving A and B are noted with respect to S⋯H interactions between a thiol-S and the substituted Cp group in addition to C=O∙∙∙HC= interactions with the ene-moiety and a H atom located on one of the thiomethyl groups.

中文翻译：

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1-二茂铁基-3,3-双(甲硫基)丙-2-en-1-酮的晶体和分子结构

标题化合物1-二茂铁基-3,3-之二(甲硫基)prop-2-en-1-one (1) 是含二茂铁杂环合成的关键中间体，已通过单晶 X 射线衍射进行了表征。化合物 1 在单斜空间群中结晶磷21/C晶胞中有 8 个分子。晶胞参数为 12.8159(10)、10.8121(9) 和 20.8411(16) ÅA,乙和C，分别与β= 98.985(4)°。不对称单元中有两个不同的分子（A和乙）。除了羰基 O 原子和一个 S 原子之间的紧密分子内接触外，这两种分子的各个分子内环戊二烯基单元都显示出几乎重叠的构象。之二-甲硫基官能团。分子间密切接触包括A和乙除了 C=O∙∙∙HC= 与硫醇-S 和取代的 Cp 基团之间的相互作用外，还注意到硫醇-S 和取代的 Cp 基团之间的 S⋯H 相互作用烯-部分和位于硫甲基之一上的H原子。