4-diethylamino-8-(2-hydroxyphenylmethyl)-6,6-diphenyl-5,7-dioxa-8-azonia-6-borata-6,7-dihydro-5H-benzocycloheptene

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-diethylamino-8-(2-hydroxyphenylmethyl)-6,6-diphenyl-5,7-dioxa-8-azonia-6-borata-6,7-dihydro-5H-benzocycloheptene
• 英文别名: 2-[[10-(Diethylamino)-3,3-diphenyl-2,4-dioxa-5-azonia-3-boranuidabicyclo[5.4.0]undeca-1(7),5,8,10-tetraen-5-yl]methyl]phenol
• 化学式: C₃₀H₃₁BN₂O₃
• 分子量: 478.399
• InChiKey: QDNYPWMNNROXTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.45
• 重原子数：
  36
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  44.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  C-(4-diethylamino-2-hydroxyphenyl)-N-(2-hydroxyphenylmethyl)nitrone 、 二苯基硼酸酐 以 乙醇 为溶剂， 以76%的产率得到4-diethylamino-8-(2-hydroxyphenylmethyl)-6,6-diphenyl-5,7-dioxa-8-azonia-6-borata-6,7-dihydro-5H-benzocycloheptene
  参考文献：
  名称：

  C-(2-Hydroxyaryl)-N-(2-hydroxyphenylmethyl)nitrones as regioselective bidentate ligands in boron chelate formation. Crystal and molecular structures of a diphenylboron complex and its parent ligand

  摘要：

  通过各种取代的水杨醛与N-(2-羟基苯甲基)-羟胺的缩合反应合成了C-(2-羟基芳基)-N-(2-羟基苯甲基)亚硝酰类5。这些亚硝酰类与二苯基硼酸酐反应形成七元二苯基硼螯合物6。C-(4-二乙基氨基-2-羟基苯基)-N-(2-羟基苯甲基)亚硝酰类5d的晶体为单斜晶系，a = 6.911(2) Å，b = 10.663(2) Å，c = 22.951(1) Å，β = 97.33(1)°，Z = 4，空间群P2₁/n；4-二甲基氨基-8-(2-羟基苯甲基)-6,6-二苯基-5,7-二氧杂-8-氮杂-6-硼-6,7-二氢-5H-苯并环庚烯-乙醇6d·EtOH的晶体为单斜晶系，a = 9.069(2) Å，b = 29.881(1) Å，c = 11.1883(6) Å，β = 109.426(9)°，Z = 4，空间群P2₁/n。这些结构通过直接方法解决，并通过全矩阵最小二乘程序进行了精修，对于I > 3σ(I)的2510和4162个反射，R分别为0.032和0.039（R _w = 0.031和0.036）。关键词：C-(2-羟基芳基)-N-(2-羟基苯甲基)亚硝酰类，有机硼化合物，晶体结构。

  DOI：

  10.1139/v98-096

文献信息

• <i>C</i>-(2-Hydroxyaryl)-<i>N</i>-(2-hydroxyphenylmethyl)nitrones as regioselective bidentate ligands in boron chelate formation. Crystal and molecular structures of a diphenylboron complex and its parent ligand
  作者：Wolfgang Kliegel、Jörg Metge、Steven J Rettig、James Trotter

  DOI：10.1139/v98-096

  日期：1998.7.1

  The C-(2-hydroxyaryl)-N-(2-hydroxyphenylmethyl)nitrones 5 are synthesized by the condensation of variously substituted salicylaldehydes with N-(2-hydroxyphenylmethyl)-hydroxylamine. These nitrones react with diphenylborinic acid anhydride to form seven-membered diphenylboron chelates 6. Crystals of C-(4-diethylamino-2-hydroxyphenyl)-N-(2-hydroxyphenylmethyl)nitrone, 5d, are monoclinic, a = 6.911(2), b = 10.663(2), c = 22.951(1) Å, β = 97.33(1)°, Z = 4, space group P2₁/n, and those of 4-dimethylamino-8-(2-hydroxyphenylmethyl)-6,6-diphenyl-5,7-dioxa-8-azonia-6-borata-6,7-dihydro-5H-benzocycloheptene-ethanol, 6d·EtOH, are monoclinic, a = 9.069(2), b = 29.881(1), c = 11.1883(6) Å, β = 109.426(9)°, Z = 4, space group P2₁/n. The structures were solved by direct methods and refined by full-matrix least-squares procedures to R = 0.032 and 0.039 (R _w = 0.031 and 0.036) for 2510 and 4162 reflections with I > 3σ(I), respectively. Key words : C-(2-hydroxyaryl)-N-(2-hydroxyphenylmethyl)nitrones, organoboron compounds, crystal structures.

  通过各种取代的水杨醛与N-(2-羟基苯甲基)-羟胺的缩合反应合成了C-(2-羟基芳基)-N-(2-羟基苯甲基)亚硝酰类5。这些亚硝酰类与二苯基硼酸酐反应形成七元二苯基硼螯合物6。C-(4-二乙基氨基-2-羟基苯基)-N-(2-羟基苯甲基)亚硝酰类5d的晶体为单斜晶系，a = 6.911(2) Å，b = 10.663(2) Å，c = 22.951(1) Å，β = 97.33(1)°，Z = 4，空间群P2₁/n；4-二甲基氨基-8-(2-羟基苯甲基)-6,6-二苯基-5,7-二氧杂-8-氮杂-6-硼-6,7-二氢-5H-苯并环庚烯-乙醇6d·EtOH的晶体为单斜晶系，a = 9.069(2) Å，b = 29.881(1) Å，c = 11.1883(6) Å，β = 109.426(9)°，Z = 4，空间群P2₁/n。这些结构通过直接方法解决，并通过全矩阵最小二乘程序进行了精修，对于I > 3σ(I)的2510和4162个反射，R分别为0.032和0.039（R _w = 0.031和0.036）。关键词：C-(2-羟基芳基)-N-(2-羟基苯甲基)亚硝酰类，有机硼化合物，晶体结构。