1,7-bis(furyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione | 1392236-80-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 乙烯基硫酯
• 英文名称: 1,7-bis(furyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione
• 英文别名: (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(furan-2-yl)hepta-1,6-diene-3,5-dione
• CAS: 1392236-80-4
• 化学式: C₁₈H₁₄O₄S₂
• 分子量: 358.439
• InChiKey: OKSSPFHSWQWTPU-KQQUZDAGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  糠醛 、 3-(1,3-dithiolan-2-ylidene)pentane-2,4-dione 在 sodium 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以64%的产率得到1,7-bis(furyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione
  参考文献：
  名称：

  Crystal Structures of 1,7-Bis(furyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione and 1,7-bis(thienyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione

  摘要：

  标题化合物（双（烯炔基）烯酮二硫代缩醛）由环状酰基烯酮二硫代缩醛和芳香醛制备而成。通过红外光谱、1H核磁共振、质谱研究和X射线晶体结构分析，对这些化合物进行了表征。双（呋喃基）烯酮二硫代缩醛在空间群$$ P{\bar{\text{1}}} $$中结晶，其晶胞尺寸为a=7.7626(12)Å

  DOI：

  10.1007/s10870-011-0095-6

文献信息

• Crystal Structures of 1,7-Bis(furyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione and 1,7-bis(thienyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione
  作者：S. G. Bubbly、S. B. Gudennavar、D. Viswam、C. Sudarsanakumar

  DOI：10.1007/s10870-011-0095-6

  日期：2011.9

  The title compounds (bis(alkenoyl) ketene dithioacetals) were prepared starting from the cyclic acyl ketene dithioacetal and aromatic aldehydes. These compounds were characterized by IR, 1H NMR, mass spectral studies and X-ray crystal structure analysis. The bis(furyl) ketene dithioacetal crystallized in the space group $$ P\bar\text1}}} $$ with unit cell dimensions a = 7.7626(12) Å, b = 9.0217(13) Å, c = 26.827(5) Å, α = 86.271(14)°, β = 87.643(14)°, γ = 66.286(11)° and the structure was refined to an R-factor of 0.0528 while bis(thienyl) ketene dithioacetal crystallized in the space group P21/c with unit cell dimensions a = 10.2433(9) Å, b = 10.4142(6) Å, c = 18.0973(18) Å, β = 106.0° and the structure was refined to an R-factor of 0.0446. The ketenedithioacetal functionality present between the carbonyl groups prevents the possibility of keto-enol tautomerization in these compounds. In both the crystal structures, the crystal packing is stabilized by C–H···O hydrogen bonds as well as van der Waals interactions. The details regarding the synthesis, spectroscopic analysis and crystal structures of the title compounds are reported in this paper.

  标题化合物（双（烯炔基）烯酮二硫代缩醛）由环状酰基烯酮二硫代缩醛和芳香醛制备而成。通过红外光谱、1H核磁共振、质谱研究和X射线晶体结构分析，对这些化合物进行了表征。双（呋喃基）烯酮二硫代缩醛在空间群$$ P\bar\text1}}} $$中结晶，其晶胞尺寸为a=7.7626(12)Å