ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate hydrate | 1320747-36-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate hydrate
• 英文别名: ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate monohydrate
• CAS: 1320747-36-1
• 化学式: C₁₂H₁₀O₅*H₂O
• 分子量: 252.224
• InChiKey: KSIXIRSNZLBWEG-UHFFFAOYSA-N

反应信息

• 作为产物：
  描述：

  丙二酸单乙酯 、 2,4-二羟基苯甲醛 在 哌啶 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以5.6 g的产率得到ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate hydrate
  参考文献：
  名称：

  HYDROGEN-BONDED SUPRAMOLECULAR ARRAY IN THE CRYSTAL STRUCTURE OF ETHYL 7-HYDROXY-2-OXO-2H-CHROMENE-3-CARBOXYLATE MONOHYDRATE

  摘要：

  The crystal structure of ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate monohydrate (1), C(12)H(10)O(5).H(2)O, was established by X-ray crystallographic analysis. The molecule of the title compound is essentially planar except for the carboxylate substituent group. The crystal packing supramolecular array arises from hydrogen bonds and intermolecular C-H center dot center dot center dot O=C contacts of the organic molecules and solvent water molecules, with graph-Set descriptor R(4)(2)(8), R(1)(2) (6), R(4)(4)(20) and C(5) motifs. The water molecules are involved as donors and acceptors. The hydrogen bond and intermolecular interaction network is reinforced by stacking of the sheet through pi-pi interactions.

  DOI：

  10.4067/s0717-97072011000100005