5-Chloro-1,4,6,5-oxadithiastibocane | 53006-64-7

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: 5-Chloro-1,4,6,5-oxadithiastibocane
• CAS: 53006-64-7
• 化学式: C₄H₈ClOS₂Sb
• 分子量: 293.442
• InChiKey: LGBADNQTSBLCHQ-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  1.71
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  59.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-Chloro-1,4,6,5-oxadithiastibocane 、 二硫代磷酸二乙酯钾盐 以 not given 为溶剂， 以53%的产率得到diethoxy-(1,4,6,5-oxadithiastibocan-5-ylsulfanyl)-sulfanylidene-λ5-phosphane
  参考文献：
  名称：

  二硫代磷酸酯配体取代的氧杂和硫杂金属茂的合成与表征以及1,3,6-三硫-2-ar烷二甲基二硫代磷酸酯的晶体和分子结构

  摘要：

  摘要我们在这里描述了一系列被二硫代磷酸酯配体X（CH2CH2S）2MS2P（OR）2取代的氧杂和硫杂茂金属的合成和光谱表征，其中MAs，Sb，XO，S和RMe，Et ，Prn，Pri，以及1,3,6-trithia-2-arsocane dimethylphosphorodithioate（3）的晶体和分子结构。晶体是单斜晶体，空间群P2 1 / c，a = 12.229（1），b = 10.021（1），c = 12.092（4）A，β= 106.01（1）°，V = 1424.3（4）A 3 ，Z ＝ 4。在3的晶胞中没有分子间的相互作用，因此固态的化合物为单体。3的分子具有很强的As·S跨环相互作用（2.911 A），二硫代磷酸酯配体被作为异双端体配位，并且AsS2C4S环的构象是船椅。八元环的构象与其他arsocanes进行了比较。

  DOI：

  10.1016/s0020-1693(96)05106-7
• 作为产物：
  描述：

  2-巯基乙醚 、 三氯化锑 以 苯 为溶剂， 生成 5-Chloro-1,4,6,5-oxadithiastibocane
  参考文献：
  名称：

  Draeger M., Zeitschrift fur Anorganische und Allgemeine Chemie

  摘要：

  DOI：

文献信息

• Synthesis, structural investigation, antibacterial and DFT studies of complexes derived from a cholesteryl dithiophosphonate ligand with some thio-metallolane and thio-metallocane heterocycles of As(III) and Sb(III)
  作者：David Sosa-García、Marcela López-Cardoso、Hugo Tlahuext、Gabriela Vargas-Pineda、Perla Román-Bravo、Raúl Villamil-Ramos、Macdiel Acevedo-Quiroz、Rodrigo Said Razo-Hernández、Zeferino Gómez-Sandoval、Patricia Alvarez-Fitz、Raymundo Cea-Olivares

  DOI：10.1016/j.ica.2019.05.042

  日期：2019.9

  As(III) and Sb(III). The obtained compounds have been characterized by elemental analyses, IR and NMR (1H, 13C, and 31P) spectroscopy. The 31P NMR data suggest that the dithiophosphonate ligand presents, in solution, a bidentate coordination. The structures of 3 and 4 were determined by X-ray single crystal analysis, that correspond to the first examples of such determinations in Group 15 dithiophosphonates

  摘要合成了六种新的含As（III）和Sb（III）硫代金属杂环的O-胆固醇基-二硫代膦酸酯；（CH2S）2As [S2P（胆固醇基）（4-MeOC6H5）]（2），（CH2S）2Sb [S2P（胆固醇基）（4-MeOC6H5）]（3），O（CH2CH2S）2As [S2P（胆固醇基）（4） -MeOC6H5）]（4），O（CH2CH2S）2Sb [S2P（胆固醇基）（4-MeOC6H5）]（5），S（CH2CH2S）2As [S2P（胆固醇基（4-MeOC6H5）]]（6）和S报告了（CH 2 CH 2 S）2 Sb [S 2 P（胆固醇基）（4-MeOC 6 H 5）]（7）。由O-3β-胆甾5-烯-3-基（4-甲氧基苯基）二硫代膦酸酯（1）的三乙基铵盐与As（III）的五元和八元氯金属杂环反应制得2-7 Sb（III）。获得的化合物已通过元素分析，IR和NMR（1H，13C和31P）光谱进行了表征。31P
• On the 5-thia-(substituted)-1-oxa-4,6-dithia-5-stibocanes. Synthesis and characterization of O(CH2CH2S)2SbS2P(OC2H5)2 and crystal and molecular structure of (CH2CH2S)2SbSCH2CH2OCH2CH2SSb(SCH2CH2)2O, a compound with two different eight-membered ring conformations
  作者：Raymundo Cea-Olivares、Miguel-Angel Muñoz-Hernández、Simón Hernández-Ortega、Cristian Silvestru

  DOI：10.1016/0020-1693(95)04602-6

  日期：1995.8

  The stibocane O(CH2CH2S)2SbS2P(OC2H5)2 (1) was prepared by reacting O(CH2CH2S)2SbCl and KS2P(OC2H5)2, in anhydrous benzene, and characterized by spectroscopic (IR, MS, 1H, 13C and 31P1H NMR) methods. The crystal and molecular structure of O(CH2CH2S)2SbSCH2CH2OCH2CH2SSb(SCH2CH2)2O (2), obtained as a side product during the attempts to grow crystals of the dithiophosphato derivative, was determined

  通过在无水苯中使O（CH2CH2S）2SbCl与KS2P（OC2H5）2反应制备替卡烷O（CH2CH2S）2SbS2P（OC2H5）2（1），并通过光谱进行表征（IR，MS，1H，13C和31P1H NMR）方法。通过X射线衍射法确定了在尝试生长二硫代磷酸酯衍生物的晶体时作为副产物获得的O（CH2CH2S）2SbSCH2CH2O2CH2CH2SSb（SCH2CH2）2O（2）的晶体和分子结构。该化合物为三斜晶系，空间群为P1，a = 7.994（1），b = 10.495（1），c = 14.562（2）A，α= 77.90（1），β= 85.50（1），γ= 69.02（1 ）°，V = 1115.3（2）A3，Z =2。分子2包含两个具有不同构象的SbS2C4O环，即，Sb（1）的主席椅和Sb（2）的船椅。在两个杂环中，都存在较强的跨环Sb（1）…O（1）（2.734（3）A）和Sb（2）…O（3）（2
• Is the phosphorous atom a stereogenic center? Crystallographic findings in five new dithiophosphonate compounds supported with non covalent interaction index (NCI), theoretical approach and spectroscopic analysis
  作者：López-Cardoso Marcela、Jaime-Adán Everardo、Román-Bravo Perla、Vargas-Pineda Gabriela、Jancik Vojtech、Bernal-Uruchurtu Margarita I、Cea-Olivares Raymundo、Tlahuext Hugo

  DOI：10.1016/j.molstruc.2022.133987

  日期：2022.12

  supramolecular synthons via N-H···S, N-H···O, C-H···S, C-H···O, C-H···π, and lp···π interactions. The reaction of the salts with chloro dithiastibocanes X(CH2CH2S)2SbCl (X = O, S) led to the formation of coordination compounds in which the crystal structures showed two new supramolecular synthons stabilized by C-H···π and lp···π interactions. The theoretical study of the electronic density of the crystal and their

  本工作合成的二硫代膦酸盐结构的自组装通过NH···S、NH···O、CH···S、CH···O、CH···π和lp·生成了新型超分子合成子。 ··π相互作用。盐与氯代二硫代硫代烷 X(CH 2 CH 2 S) 2的反应SbCl (X = O, S) 导致配位化合物的形成，其中晶体结构显示出两个由CH···π 和lp···π 相互作用稳定的新的超分子合成子。晶体的电子密度及其固态合成子的理论研究使用稳健的 NCI 指数来确认所发现的相互作用的性质。该研究证实了结晶状态下分子和超分子手性之间的联系。三个重要特征明确支持了这一发现：分子内相互作用的作用、非对映异构体之间的电子密度差异以及反式环状键的性质。盐的表征： 薄荷氧基（4-甲氧基苯基）二硫代膦酸铵（1)、三乙基铵-薄荷氧基(4-甲氧基苯基)-二硫代膦酸盐( 2 )、三乙基铵-联苯-4-甲氧基(4-甲氧基苯基)二硫代膦酸盐( 3 )和配位化合物O(CH
• Synthesis, structure and characterization of new stibocanes substituted with dithiophosphate ligands
  作者：Patricia García y García、Patricia Martínez-Salas、Simón Hernández-Ortega、Perla Román-Bravo、Marcela López-Cardoso、María del Carmen Pérez-Redondo、Gabriela Vargas-Pineda、Ave María Cotero-Villegas、Raymundo Cea-Olivares

  DOI：10.1016/j.poly.2012.02.001

  日期：2012.4

  Four new stibocanes substituted with cyclic dithiophosphate ligands O(CH2CH2S)(2)SbS2P(OCH2)(2)CEt2 (1), O(CH2CH2S)(2)SbS2P(OCH2)(2)C(Me)Pr (2), S(CH2CH2S)(2)SbS2P(OCH2)(2)CEt2 (3) and S(CH2CH2S)(2)SbS2P(OCH2)(2) C(Me)Pr (4) were prepared from the corresponding chloro oxa- and thia-stibocanes and the sodium salt of the dithiophosphoric acids 5,5-diethyl-(2-mercapto-2-thiono-1,3,2-dioxaphosphinane) and 5-methyl-5-propyl-(2-mercapto-2-thiono-1,3,2-dioxaphosphinane) in ethanol. The compounds obtained were characterized by IR, EI-MS and multinuclear NMR (H-1, C-13, P-31) spectroscopies. The single-crystal structures of 1 and 2 were determined which show the presence of three types of secondary bonding: i.e. strong Sb---O transannular interactions of 2.607(4) and 2.600(4) angstrom, respectively, anisobidentate coordination of the ligand (exocyclic chelation) average Sb---S distance 3.355 angstrom and intermolecular interactions that lead to supramolecular associations. The coordination geometry around antimony atom in both 1 and 2 can be described as Psi tricapped trigonal bipyramidal AB(4)CD(2)E. The eight membered ring presents a boat-chair conformation in both compounds and the 1,3,2-dioxaphosphinane ring has the chair conformation, with the stibocane in the axial position. (C) 2012 Elsevier Ltd. All rights reserved.
• The relationship between transannular secondary bonding strength and conformation in diphenyldithiophosphinate stibocanes X(CH2CH2S)2SbS2PPh2 (X = O, S)
  作者：Miguel-Angel Mu�oz-Hern�ndez、Raymundo Cea-Olivares、Sim�n Hern�ndez-Ortega

  DOI：10.1002/zaac.19966220819

  日期：1996.8

  AbstractThe two stibocanes 1‐oxa‐4,6‐dithia‐5‐stibocane diphenyldithiophosphinate O(CH2CH2S)2SbS2PPh2 1 and 1,3,6‐trithia‐2‐stibocane diphenyldithiophosphinate S(CH2CH2S)2 · SbS2PPh2 2 were prepared from the corresponding chloro oxa‐ and thia‐stibocanes 3 and 6, and the ammonium salt of diphenyldithiophosphinic acid in CH2Cl2. 1 and 2 were characterized by IR, EI‐MS and multinuclear NMR (1H, 13C, 31P1H}). The crystalline state of 1 features two Sb1 ⃛ S1 intermolecular interactions [3.987(2) Å] that results in a dimer. Alongside 1 displays both an endocyclic, transannular Sb1 ⃛ O1 interaction [2.555(6) Å] and an exocyclic Sb1 ⃛ S4 secondary interaction [3.327(2) Å]. The coordination geometry at the antimony could be described as AX4YE ψ‐trigonal bipyramid geometry with A = Sb, X = S1, S2, S3,O1; Y = S4; S1, S2 and the lone pair lays on the equatorial plane with O1 and S4 in axial positions. The Sb1 ⃛ S4 secondary bonding is face capping one of the planes form by the lone pair, S2 and S3 of the trigonal bipyramid. 2 also displays both an endocyclic, transannular Sb1 ⃛ S2 interaction [2.949(3) Å] and an exocyclic Sb1 ⃛ S5 secondary interaction [3.216(3) Å]. The antimony becomes five‐coordinate, giving the AX4YE ψ‐trigonal bipyramid geometry with S1, S3 and the lone pair laying on the equatorial plane with S2 and S4 in axial positions. The Sb1 ⃛ S5 also here is face capping the plane form by the lone pair, S3 and S4 of the trigonal bipyramid.The conformation of the eight membered ring in 2 is boat‐chair. In 1 the main conformation is chair‐planar.Die Konformation des Achtringes in 2 ist Wanne‐Sessel. In 1 ist die Konformation des Achtringes Sessel‐planar.