dichloro[2-(3,4-dichlorophenyl)imino-κN-N-(2-thiazin-κN-2-yl)thiazolidine]zinc(II) | 869788-95-4

• 英文名称: dichloro[2-(3,4-dichlorophenyl)imino-κN-N-(2-thiazin-κN-2-yl)thiazolidine]zinc(II)
• 英文别名: [ZnCl2(TdTz)]
• CAS: 869788-95-4
• 化学式: C₁₃H₁₃Cl₄N₃S₂Zn
• 分子量: 482.6
• InChiKey: KFUBTPRISZXQLS-BYGZXUDRSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine 、 zinc(II) chloride 以 乙醇 、 水 为溶剂， 以60%的产率得到dichloro[2-(3,4-dichlorophenyl)imino-κN-N-(2-thiazin-κN-2-yl)thiazolidine]zinc(II)
  参考文献：
  名称：

  Synthesis, molecular characterization by infrared spectroscopy, and crystal structure determination by X-ray powder diffractometry of [ZnCl2(TdTz)] [TdTz=2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine]

  摘要：

  The title zinc(II) complex, dichloro[2-(3,4-dichlorophenyl)imino-kappa N-N-(2-thiazin-kappa N-2-yl)thiazolidine]zinc(II), was synthesized in the form of small crystals unsuitable for structure determination by X-ray single-crystal diffractometry. It was therefore characterized firstly in the solid state by elemental analysis and infrared spectroscopy, and then its crystal structure was determined by X-ray powder diffractometry. The procedure followed to resolve the crystal structure used direct-space methods with a 'MonteCarlo/parallel tempering' search algorithm, where the starting configuration was obtained by means of infrared spectroscopy and molecular mechanics. A final refinement of the crystal structure was performed using the Rietveld method. It was found that the environment around the zinc(II) ion may e described as a distorted tetrahedral geometry, with the metallic atom coordinated to two chlorine atoms [Zn-Cl(1) = 2.158(5) angstrom; Zn-Cl(2) = 2.145(4) angstrom], one imino nitrogen [Zn-N(3) = 2.237(4) angstrom] and one thiazine nitrogen [Zn-N(1) = 2.273(5) angstrom]. In addition, we also report in this study the crystal structure of the 2-(3,4-dichlorophenyl)imino-N-(2-thiazin-2-yl)thiazolidine (TdTz) ligand determined by X-ray single-crystal diffractometry. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2005.06.003