1,3-di(2-furyl)azulene | 1160591-82-1

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: 1,3-di(2-furyl)azulene
• 英文别名: 2,2a(2)-(1,3-Azulenediyl)bis[furan]；2-[3-(furan-2-yl)azulen-1-yl]furan
• CAS: 1160591-82-1
• 化学式: C₁₈H₁₂O₂
• 分子量: 260.292
• InChiKey: NFBQUTLUEVLUHC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1,3-二溴甘菊蓝 、 chlorozinc(1+),2H-furan-2-ide 在 四(三苯基膦)钯 作用下， 以 四氢呋喃 为溶剂， 以56%的产率得到1,3-di(2-furyl)azulene
  参考文献：
  名称：

  Out-of-plane Deformation of the Azulene Ring along Its Short Molecular Axis in Crystal and Theoretical Structures of 1,3-Diheterolyl- and 1,3-Diphenylazulenes

  摘要：

  Crystal structures of four simple azulene derivatives, 1,3-diheterolyl- and 1,3-diphenylazulenes, were determined by X-ray diffraction analysis. Three of them showed clear out-of-plane deformation of the azulene ring along its short molecular axis, and one showed a similar but very small deformation. Structural and conformational analyses on substituted azulenes were also performed by DFT molecular orbital calculations. Based on the results of the calculations it was indicated that azulenes could exhibit such deformation depending on their conformations except one case, supporting the results of X-ray analysis. A similar deformation was also found in the crystal structure of a previously reported 1,3-disubstituted azulene whose data were collected from an X-ray crystal structure database.

  DOI：

  10.3987/com-08-s(d)1

文献信息

• Out-of-plane Deformation of the Azulene Ring along Its Short Molecular Axis in Crystal and Theoretical Structures of 1,3-Diheterolyl- and 1,3-Diphenylazulenes
  作者：Shigeyasu Kuroda、Akira Ohta、Nguyen Chung Thanh、Kunihide Fujimori、Mitsunori Oda、Keita Nakajima、Kouhei Terasawa

  DOI：10.3987/com-08-s(d)1

  日期：——

  Crystal structures of four simple azulene derivatives, 1,3-diheterolyl- and 1,3-diphenylazulenes, were determined by X-ray diffraction analysis. Three of them showed clear out-of-plane deformation of the azulene ring along its short molecular axis, and one showed a similar but very small deformation. Structural and conformational analyses on substituted azulenes were also performed by DFT molecular orbital calculations. Based on the results of the calculations it was indicated that azulenes could exhibit such deformation depending on their conformations except one case, supporting the results of X-ray analysis. A similar deformation was also found in the crystal structure of a previously reported 1,3-disubstituted azulene whose data were collected from an X-ray crystal structure database.