bis(2-aminopyrimidine-κN1)bis[6-methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide(1-)-κ2N3,O4]copper(II) | 865106-39-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: bis(2-aminopyrimidine-κN1)bis[6-methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide(1-)-κ2N3,O4]copper(II)
• 英文别名: Bis(acesulfamato-kappa^2^N^3^,O^4^)bis(2-aminopyrimidine-kappaN^1^)copper(II)；copper;6-methyl-2,2-dioxooxathiazin-4-olate;pyrimidin-2-amine
• CAS: 865106-39-4
• 化学式: C₁₆H₁₈CuN₈O₈S₂
• 分子量: 578.046
• InChiKey: ZRUDTPKZIFNVGS-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.04
• 重原子数：
  35
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  278
• 氢给体数：
  2
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  1,3,5-三嗪-2,4,6-三胺,N,N'''-1,2-乙二基二[N-[3-[[4,6-二[丁基(2,2,6,6-四甲基-4-哌啶基)氨基]-1,3,5-三嗪-2-基]氨基]丙基]-N,N''-二丁基-N,N''-二(2,2,6,6-四甲基-4-哌啶基)- 、 bis(acesulfamato-κ(2)O(4),N)-bis(3-methylpyridine)copper(II)(H2O)4 以 乙醇 为溶剂， 以93%的产率得到bis(2-aminopyrimidine-κN1)bis[6-methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide(1-)-κ2N3,O4]copper(II)
  参考文献：
  名称：

  Bis(acesulfamato-κ²N³,O⁴)bis(2-aminopyrimidine-κN¹)copper(II)

  摘要：

  In the crystal structure of the title compound, bis(2-amino-pyrimidine-κ N-1)bis[6-methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide(1-)-κN-2(3),O-4]copper(II), [Cu(C4H4NO4S)(2)(C4H5N3)(2)], the first mixed-ligand complex of acesulfame, the Cull centre resides on a centre of symmetry and has an octahedral geometry that is distorted both by the presence of four-membered chelate rings and by the Jahn-Teller effect. The equatorial plane is formed by the N atoms of two aminopyrimidine (ampym) ligands and by the weakly basic carbonyl O atoms of the acesulfamate ligands, while the more basic deprotonated N atoms of these ligands are in the elongated axial positions with a strong misdirected valence. The crystal is stabilized by pyrimidine ring stacking and by intermolecular hydrogen bonding involving the NH2 Moiety Of the ampyrn ligand and the carbonyl O atom of the acesulfamate moiety.

  DOI：

  10.1107/s0108270105008188