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7-(1,3-二氧戊环-2-基甲基)-1,3-二甲基-2,6-二氧代-2,3,6,7-四氢-1H-嘌呤-9-鎓四氯合铁(III)

7-(1,3-Dioxolan-2-ylmethyl)-1,3-di-methyl-2,6-dioxo-2,3,6,7-tetra-hydro-1H-purin-9-ium tetra-chloridoferrate(III).

作者信息

Wang Ping Ping, Gong Jiang, Ni Shi-Feng

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 11;66(Pt 10):m1247. doi: 10.1107/S1600536810034720.

DOI:10.1107/S1600536810034720
PMID:21587397
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2983145/
Abstract

The asymmetric unit of the title compound, (C(11)H(15)N(4)O(4))[FeCl(4)], contains two independent protonated 7-(1,3-dioxolan-2-ylmeth-yl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (doxofyllinium) and two tetrahedral tetra-chlorido-ferrate(III) anions. In the doxofyllinium, two disordered methyl-ene C atoms are observed in each dioxolane ring with an occupancy ratio of 0.54 (4):0.46 (4). In the crystal, mol-ecules are connected by N-H⋯O hydrogen bonds and weak C-H⋯O and C-H⋯Cl inter-actions.

摘要

标题化合物（C₁₁H₁₅N₄O₄）[FeCl₄]的不对称单元包含两个独立的质子化7-(1,3-二氧戊环-2-基甲基)-3,7-二氢-1,3-二甲基-1H-嘌呤-2,6-二酮（多索茶碱鎓）和两个四面体四氯合铁(III)阴离子。在多索茶碱鎓中，每个二氧戊环环中观察到两个无序的亚甲基C原子，占有率为0.54 (4):0.46 (4)。在晶体中，分子通过N-H⋯O氢键以及弱的C-H⋯O和C-H⋯Cl相互作用相连。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/24e2/2983145/7ad4dfa5b335/e-66-m1247-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/24e2/2983145/7ad4dfa5b335/e-66-m1247-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/24e2/2983145/7ad4dfa5b335/e-66-m1247-fig1.jpg

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