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Molecular structure and 1H, 13C NMR assignments of 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene

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Abstract

The molecule 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene (titmb) crystallizes as a monohydrate in the monoclinic space group C2/c with a = 20.888(4), b = 13.220(2), c = 14.385(2) Å, β = 90.36(1)°. Two of three imidazole groups are on one side of the central benzene ring, and the other one is on the opposite side. The crystal packing of titmb is stabilized by O-H--N hydrogen bonding between the water molecule and nitrogen atoms of the imidazole group. The complete 1H and 13C NMR assignments for titmb were carried out by 2D NMR spectral measurements.

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Authors and Affiliations

  1. Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing, 210093, China

    Wei-Yin Sun, Jian Fan, Jun Hu & Wen-Xia Tang

  2. Analysis Center, Chengdu Branch, Chinese Academy of Science, Chengdu, 610041, China

    Kai-Bei Yu

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  1. Wei-Yin Sun
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  2. Jian Fan
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  3. Jun Hu
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  4. Kai-Bei Yu
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  5. Wen-Xia Tang
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Sun, WY., Fan, J., Hu, J. et al. Molecular structure and 1H, 13C NMR assignments of 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene. Journal of Chemical Crystallography 30, 115–118 (2000). https://doi.org/10.1023/A:1009569612985

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  • DOI: https://doi.org/10.1023/A:1009569612985

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