1-[ferrocenyl(hydroxy)methyl]-1,7-dicarba-closo-dodecaborane: Synthesis and X-ray crystal structure

Fields J; Ouyang X; Herron SR; Kantardjieff KA; Jabalameli A; Gomez FA

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1-[ferrocenyl(hydroxy)methyl]-1,7-dicarba-closo-dodecaborane: Synthesis and X-ray crystal structure

机译：1- [二茂铁基（羟基）甲基] -1,7-二氨基甲酰-十二烷基硼烷：合成及X射线晶体结构

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The synthesis and molecular structure of the novel 1-[ferrocenyl(hydroxy)methyl]-1,7-dicarba-closo-dodecaborane (1) is described. Compound 1 was synthesized from reaction of m-carborane and ferrocene carboxaldehyde using n-butyllithium (n-BuLi) or tetrabutylammonium fluoride (TBAF) in THF in 45% and 36% yield, respectively. Compound I consists of a ferrocene molecule tethered to m-carborane through a methylhydroxy bridge. The crystal structure of 1 was determined by single crystal X-ray diffraction analysis. Crystal data: 1 [Fe(C5H5)(C5H4-CH2O-1,7-C2B10H12)], formula weight = 359.17, crystallized in orthorhombic system, space group Pna2(/) with a = 19.698(4) angstrom, b = 10.709(2) angstrom, c = 8.520(2) angstrom, and V = 1797.3(7) angstrom(3) and Z = 4. Refined to R-1 = 0.043 for 4124 observed reflections with I/sigma > 2 sigma (I). The compound was crystallized as racemic twins in a ratio of 73(2)/27(2). The unsubstituted Cp ring was disordered and modeled as two conformations in a 53(3)/47(3) ratio. Intermolecular hydrogen bonding was observed from the hydrogen of the meta-carbon on the carborane cluster towards the hydroxyl oxygen.

机译：描述了新型1- [二茂铁基（羟基）甲基] -1,7-二氨基甲酰-氯十二烷（1）的合成和分子结构。使用正丁基锂（n-BuLi）或四丁基氟化铵（TBAF）在THF中的间戊烷与二茂铁甲醛反应合成化合物1，产率分别为45％和36％。化合物I由二茂铁分子组成，该二茂铁分子通过甲基羟基桥连接到间-碳烷上。通过单晶X射线衍射分析确定1的晶体结构。晶体数据：1 [Fe（C5H5）（C5H4-CH2O-1,7-C2B10H12）]，分子式重量= 359.17，在正交晶系中结晶，空间群Pna2（/），a = 19.698（4）埃，b = 10.709 （2）埃，c = 8.520（2）埃，V = 1797.3（7）埃（3），Z =4。对于I / sigma> 2 sigma（I）观察到的4124个反射，细化为R-1 = 0.043 。该化合物以73（2）/ 27（2）的比例结晶为外消旋孪晶。未取代的Cp环是无序的，并以53（3）/ 47（3）的比例建模为两个构象。从碳硼烷簇上的间位碳的氢向羟基氧观察到分子间氢键。

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《Journal of chemical crystallography》 |2007年第1期|共8页
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Fields J; Ouyang X; Herron SR; Kantardjieff KA; Jabalameli A; Gomez FA;
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正文语种 eng
中图分类晶体学;
关键词
ferrocene; carborane; meta-carborane; nucleophilic substitution; crystal structure; PERMETHYLATED ALPHA-METALLOCENYLCARBINOLS; HYDROGEN-BONDS; DERIVATIVES; FERROCENYL; CARBORANE; SPECTROSCOPY; ALDEHYDES; KETONES; FE; RU;

机译：二茂铁;碳硼烷;甲基-碳烷;亲核取代;晶体结构;甲磺酸化的α-甲基-烯丙基甲醇;氢键;衍生物;二茂铁;硼烷;光谱;醛;酮;FE;RU;

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1-[ferrocenyl(hydroxy)methyl]-1,7-dicarba-closo-dodecaborane: Synthesis and X-ray crystal structure

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