High-resolution X-ray structure of methyl salicylate, a time-honored oily medicinal drug, solved by crystalline sponge method

TETRAHEDRON LETTERS

卷:57

Article

Kawahata, Masatoshi¹  Komagawa, Shinsuke¹  Ohara, Kazuaki¹  Fujita, Makoto^2,3  Yamaguchi, Kentaro¹ 

[1] Tokushima Bunri Univ, Fac Pharmaceut Sci, Kagawa Campus,1314-1 Shido, Sanuki, Kagawa 7692193, Japan

[2] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1138656, Japan

[3] JST ACCEL, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1138656, Japan

关键词: Structure determination;    Single crystal X-ray diffraction;    Medicinal drug;    Crystalline sponge method;   

DOI  :  10.1016/j.tetlet.2016.09.017

来源: Elsevier

【 摘 要 】

The recently developed crystalline sponge method, which employs single-crystal X-ray diffraction to determine the structure of an analyte present in liquid or oil and having a low melting point, was adopted for measuring methyl salicylate, a time-honored oily medicinal drug. Six independent molecules existed in the asymmetric unit of the crystalline sponge. We succeeded in solving the fine structure of methyl salicylate, which had almost no unassigned fragment and/or solvent in the void spaces constructed by the network complex, and discussed the precise geometry of these molecules. All the methyl salicylate molecules were stacked in layers. By using the crystalline sponge method, the molecular diversity and the related specific homogeneous molecular interactions of methyl salicylate were observed in the lone space in the framework. (C) 2016 Elsevier Ltd. All rights reserved.

【 授权许可】

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