3,7-bis(2-pyridyl)bicyclo[3.3.0]octane-endo-3,endo-7-diol | 1404222-78-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3,7-bis(2-pyridyl)bicyclo[3.3.0]octane-endo-3,endo-7-diol
• CAS: 1404222-78-1
• 化学式: C₁₈H₂₀N₂O₂
• 分子量: 296.369
• InChiKey: JVAKABZRVYUENE-MHGIMSBQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.37
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  66.24
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2-氯吡啶 、 双环[3.3.0]辛烷-3,7-二酮 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 以33%的产率得到3,7-bis(2-pyridyl)bicyclo[3.3.0]octane-endo-3,endo-7-diol
  参考文献：
  名称：

  Polymorphic Crystals Formed by an Achiral Diol under Ambient Conditions

  摘要：

  The crystallization behavior of 3,7-bis(2-pyridyl)bicyclo[3.3.0]octane-endo-3,endo-7-diol (4) is very different from that of its known 3,7-bis(phenyl) analogue 3. It yields two solvent-free (apohost) polymorphs, a clathrate structure containing benzene, and two monohydrate polymorphs, which are produced simply by employing different recrystallization solvents at room temperature and pressure. The structures of the apohost compounds share little commonality and use quite different methods of crystal assembly. One of these polymorphs has, however, a very close relationship with the benzene clathrate crystal form. The monohydrate polymorph structures share gross structural features, but nonetheless differ considerably in their detailed construction. The X-ray structures of these five disparate crystal forms are analyzed in crystal engineering terms and illustrate how even a simple achiral molecule can yield polymorphs by using alternative interaction arrangements.

  DOI：

  10.1021/cg301259f