1-tert-butoxido-(2,8,9-trioxa-5-aza-3,3,7,7,10,10-tetramethyl-1-stannatricyclo[3.3.3.0^1,5]undecan) | 1353566-96-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-tert-butoxido-(2,8,9-trioxa-5-aza-3,3,7,7,10,10-tetramethyl-1-stannatricyclo[3.3.3.0^1,5]undecan)
• 英文别名: 1-tert-butanolato-2,8,9-trioxa-5-aza-3,3,7,7,10,10-hexamethylstannatricyclo[3.3.3.0(1.5)]undecane
• CAS: 1353566-96-7
• 化学式: C₁₆H₃₃NO₄Sn
• 分子量: 422.152
• InChiKey: FESGKWKATWFEAS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  三甲基溴硅烷 、 1-tert-butoxido-(2,8,9-trioxa-5-aza-3,3,7,7,10,10-tetramethyl-1-stannatricyclo[3.3.3.0^1,5]undecan) 以 甲苯 为溶剂， 以87%的产率得到1-bromido-2,8,9-trioxa-5-aza-3,3,7,7,10,10-hexamethylstannatricyclo[3.3.3.0(1.5)]undecane
  参考文献：
  名称：

  Novel Stannatranes of the Type N(CH₂CMe₂O)₃SnX (X = OR, SR, OC(O)R, SP(S)Ph₂, Halogen). Synthesis, Molecular Structures, and Electrochemical Properties

  摘要：

  The syntheses of the stannatrane derivatives of the type N(CH2CMe2O)(3)SnX (1, X = Ot-Bu; 2, X = Oi-Pr; 3, X = 2,6-Me2C6H3O; 4, X = p-t-BuC6H4O; 5, X = p-NO2C6H4O; 6, X = p-FC6H4O; 7, X = p-PPh2C6H4O; 8, X = p-MeC6H4S; 9, X = o-NH2C6H4O; 10, X = OCPh2CH2NMe2; 11, X = Ph2P(S)S; 12, X = p-t-BuC6H4C(O)O; 13, X = Cl; 14, X = Br; 15, X = I; 16, X = p-N(CH2CMe2O)(3)SnOSiMe2C6H4SiMe2O) are reported. The compounds are characterized by X-ray diffraction analyses (3-8, 11-16), multinuclear NMR spectroscopy, C-13 CP MAS (14) and Sn-119 CP MAS NMR (13, 14) spectroscopy, mass spectrometry and osmometric molecular weight determination (13). Electrochemical measurements show that anodic oxidation of the stannatranes 4 and 8 occurs via electrochemically reversible electron transfer resulting in the corresponding cation radicals. The latter were detected by cyclic voltammetry (CV) and real-time electron paramagnetic resonance spectroscopy (EPR). DFT calculations were performed to compare the stannatranes 4, 8, and 13 with the corresponding cation radicals 4(+center dot), 8(+center dot), and 13(+center dot), respectively.

  DOI：

  10.1021/ic202179e
• 作为产物：
  描述：

  imino-2,2,2',2',2'',2''-hexamethyl-2,2',2''-triethanole 、 叔丁氧基锡(IV) 以 甲苯 为溶剂， 以99%的产率得到1-tert-butoxido-(2,8,9-trioxa-5-aza-3,3,7,7,10,10-tetramethyl-1-stannatricyclo[3.3.3.0^1,5]undecan)
  参考文献：
  名称：

  Novel Stannatranes of the Type N(CH₂CMe₂O)₃SnX (X = OR, SR, OC(O)R, SP(S)Ph₂, Halogen). Synthesis, Molecular Structures, and Electrochemical Properties

  摘要：

  The syntheses of the stannatrane derivatives of the type N(CH2CMe2O)(3)SnX (1, X = Ot-Bu; 2, X = Oi-Pr; 3, X = 2,6-Me2C6H3O; 4, X = p-t-BuC6H4O; 5, X = p-NO2C6H4O; 6, X = p-FC6H4O; 7, X = p-PPh2C6H4O; 8, X = p-MeC6H4S; 9, X = o-NH2C6H4O; 10, X = OCPh2CH2NMe2; 11, X = Ph2P(S)S; 12, X = p-t-BuC6H4C(O)O; 13, X = Cl; 14, X = Br; 15, X = I; 16, X = p-N(CH2CMe2O)(3)SnOSiMe2C6H4SiMe2O) are reported. The compounds are characterized by X-ray diffraction analyses (3-8, 11-16), multinuclear NMR spectroscopy, C-13 CP MAS (14) and Sn-119 CP MAS NMR (13, 14) spectroscopy, mass spectrometry and osmometric molecular weight determination (13). Electrochemical measurements show that anodic oxidation of the stannatranes 4 and 8 occurs via electrochemically reversible electron transfer resulting in the corresponding cation radicals. The latter were detected by cyclic voltammetry (CV) and real-time electron paramagnetic resonance spectroscopy (EPR). DFT calculations were performed to compare the stannatranes 4, 8, and 13 with the corresponding cation radicals 4(+center dot), 8(+center dot), and 13(+center dot), respectively.

  DOI：

  10.1021/ic202179e

文献信息

• Introducing Stereogenic Centers to Group XIV Metallatranes
  作者：Britta Glowacki、Michael Lutter、Hazem Alnasr、Rana Seymen、Wolf Hiller、Klaus Jurkschat

  DOI：10.1021/acs.inorgchem.6b03126

  日期：2017.5

  diffraction analysis. Graphset analyses were performed for compounds 1 and 2. Detailed NMR spectroscopic studies including variable temperature 1H (3, 5, 6) and 119Sn (3, 4) DOSY experiments reveal the stannatrane 3 being involved in a monomer–dimer equilibrium. Both the stannatranes 3 and 4 as well as the germatranes 5 and 6 show Λ ⇌ Δ isomerization of the atrane cages in solution.

  新型氨基醇NH（CH 2 CME 2 OH）2（CME 2 CH 2 OH）（1）和N（CH 2 CME 2 OH）（CME 2 CH 2 OH）（CH 2 CH 2 OH）（2）以及锡烷酯N（CH 2 CME 2 O）（CME 2 CH 2 O）（CH 2 CH 2 O）SnX（3，X = O t -Bu），N（CH 2 CME 2 O）3锡（OC）C9 ħ 13 ö 2，4，和germatranes N（CH 2 CME 2 O）（CME 2 CH 2 O）（CH 2 CH 2 O）GEX（5 X = OET，; 6，X = Br的）的报告。将化合物，其特征在于1 H，13 C（1 - 6），119的Sn（3，4），和15 N（2，3，5）NMR和IR光谱，电喷雾电离质谱和单晶X射线衍射分析。对化合物1和2进行图集分析。详述NMR光谱研究，包括变温1 H（3，5，6）和119的Sn（3
• Control of Λ- and Δ-Isomerization of the Atrane Cages in Group XIV Metallatranes by Chiral Axial Substituents
  作者：Britta Glowacki、Michael Lutter、Wolf Hiller、Klaus Jurkschat

  DOI：10.1021/acs.inorgchem.8b03312

  日期：2019.4.1

  The syntheses of the novel stannatranes N(CH2CMe2O)3Sn-(1S)-(−)-OC(O)C(OMe)(CF3)(C6H5), 1(S, Δ), and N(CH2CMe2O)3Sn-(1R)-(+)-OC(O)C(OMe)(CF3)(C6H5), 2(R, Λ), and germatranes N(CH2CMe2O)3Ge-(1S)-(−)-OC(O)C(OMe)(CF3)(C6H5), 3(S, Δ), and N(CH2CMe2O)3Ge-(1R)-(+)-OC(O)C(OMe)(CF3)(C6H5), 4(R, Λ) (with 1, S, Δ-configured/2, R, Λ-configured and 3, S, Δ-configured/4, R, Λ-configured being pairs of enantiomers)

  新型锡烷酯N（CH 2 CMe 2 O）3 Sn-（1 S）-（-）-OC（O）C（OMe）（CF 3）（C 6 H 5），1（S，Δ的合成）和N（CH 2 CMe 2 O）3 Sn-（1 R）-（+）-OC（O）C（OMe）（CF 3）（C 6 H 5），2（R，Λ）和菌种N（CH 2 CMe 2 O）3 Ge-（1 S）-（-）-OC（O）C（OMe）（CF 3）（C 6 H5），3（S，Δ）和N（CH 2 CMe 2 O）3 Ge-（1 R）-（+）-OC（O）C（OMe）（CF 3）（C 6 H 5），4（R，Λ）（具有1，S，Δ配置/ 2，R，Λ配置和3，S，Δ配置/ 4，R报道了Λ-构型为对映体对。通过NMR和IR光谱，电喷雾电离质谱和单晶X射线衍射分析对化合物进行表征。在可变温度和密度泛函理论（DFT）计算下，通过NMR实验研究了对映异构锡烷对1（S，Δ）/ 2（R，Λ）通过ΛΔ环翻转引起的差向异构化。
• The 2,8-dioxa-5-aza-1-sila-bicyclo[3.3.01.5]octane PhN(CH2CH2O)2SiH2 as reducing reagent: synthesis and molecular structure of PhN(CH2CH2O)2Sn
  作者：Thomas Zöller、Michael Lutter、Thorsten Berends、Klaus Jurkschat

  DOI：10.1515/mgmc-2013-0008

  日期：2013.1.1

  The synthesis of the 2,8-dioxa-5-aza-1-stannabicyclo[3.3.0(1.5)] octane [PhN(CH2CH2O)(2)Sn](n) (3) by a combined ligand exchange/redox reaction and independently by the reaction of tin(II) butoxide with N -phenyldiethanolamine is reported. Compound 3 was characterized by elemental analysis and single crystal X-ray diffraction analysis. In the solid state, it is a coordination polymer via intermolecular O -> Sn interactions at O-Sn distances of 2.325 (3) and 2.379 (3) angstrom. The intramolecular N -> Sn interactions at distances of 2.818 (3) and 3.096 (3) angstrom are rather weak.