(methyl 5-formyl-2,4-pentadienoate)Fe(CO)2(P(CH3)3) | 149031-86-7

• 英文名称: (methyl 5-formyl-2,4-pentadienoate)Fe(CO)2(P(CH3)3)
• CAS: 149031-86-7
• 化学式: C₁₂H₁₇FeO₅P
• 分子量: 328.085
• InChiKey: YXYVMNHEOUWCPI-APQSCXQNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  tricarbonyl(methyl 6-oxo-2,4-hexadienoate)iron 、 三甲基膦 在 Me₃NO*H₂O 作用下， 以 丙酮 为溶剂， 以33%的产率得到(methyl 5-formyl-2,4-pentadienoate)Fe(CO)2(P(CH3)3)
  参考文献：
  名称：

  （二烯）Fe（CO）2L配合物（L = CO，PPh3，P（OMe）3，PMe3，NMe3，吡啶，CNMe）的分子结构和溶液立体动力学的比较

  摘要：

  Several (diene)Fe(CO)2L complexes (1b-g) of methyl 5-formyl-2,4-pentadienoate have been structurally characterized in solution and the solid state. Crystal structures of 1e,f (L = NMe3, PMe3) allow a direct stereochemical comparison of NMe3 and PMe3 ligands in otherwise isostructural compounds. In solution, complex 1d (L = pyridine) undergoes differential rates of axial/basal and basal/basal exchange which are not observed with the phosphite or isonitrile complexes (1c,g). A theoretical interpretation of this phenomenon is presented. Crystal structure data: 1d, monoclinic, space group P2(1)/n, a = 8.417(1) angstrom, b = 9.147(2) angstrom, c = 19.235(3) angstrom, beta = 98.84(2)degrees, Z = 4, R(w) = 0.041 for 191 parameters using 2575 observed reflections; 1e, monoclinic, space group P2(1)/n, a = 15.167(4) angstrom, b = 8.048(3) angstrom, c = 26.334(9) angstrom, Z = 8, R(w) = 0.082 for 344 parameters using 2691 observed reflections; If, triclinic, space group P1BAR, a = 7.984(1) angstrom, b = 12.439(2) angstrom, c = 16.249(3) angstrom, alpha = 110.85(2)degrees, beta = 90.48(2)degrees, gamma = 101.13(2)degrees, Z = 4, R(w) = 0.062 for 341 parameters using 2468 observed reflections.

  DOI：

  10.1021/om00031a026