Chemistry

Scientists unlock method to reveal structures of tricky small molecules

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X-ray crystallogra…Host–guest chemistry

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Researchers developed an improved crystalline sponge method that uses phenanthrene as a co-guest molecule to determine the three-dimensional structures of small, low-polarity organic compounds that previously could not be analyzed. The technique successfully revealed X-ray crystal structures for 24 out of 30 tested C₁₅ molecules, primarily sesquiterpenoids, including 11 previously unreported structures such as the liquid hydrocarbon longifolene. A chiral version of the method also determined the absolute configurations of five compounds.


This advancement enables structural determination of small organic molecules without requiring them to form crystals on their own, which is particularly valuable for liquids and compounds difficult to crystallize. The method has significant applications in natural product chemistry, pharmaceutical development, and any field requiring precise molecular structure identification of small, non-polar compounds.


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Adding phenanthrene as a co-guest let the second-generation crystalline sponge (2G-CS) method determine X-ray structures for 24 of 30 small, low-polarity C₁₅ molecules, mostly sesquiterpenoids. Under standard conditions, none of the 30 gave guest-containing crystals. Eleven of the 24 structures had not been reported before, including that of the liquid hydrocarbon longifolene. A chiral version of the cage gave the absolute configurations of five compounds.

Source: A phenanthrene co-guest helps crystalline sponges reveal 3D structures of small, low-polarity molecules