Parthenolide (compound 27) was structurally analyzed using cage 1b and phenanthrene (2a) in the size-compensation strategy for low-polarity small molecules. The chiral cage provides an internal stereochemical reference to strengthen absolute-configuration assignment.
G097 · Sesquiterpenoid
Parthenolide
C15H20O3 · 248.32 g mol−1
INTERACTIVE 3D STRUCTURE
Explore Parthenolide in its crystalline sponge
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CHONCagePhenanthrene 2a
- Molecular formula
- C15H20O3
- Molecular weight
- 248.32 g mol−1
- CCDC accession
- 2565761 ↗
- Host
- Chiral Pd6L4 cage 1b
- Compound in publication
- 27
Crystal records in this study
| Host | Modulator | CCDC | SI table |
|---|---|---|---|
| Chiral cage 1b | Phenanthrene 2a | 2565761 | S28 |
SOURCE PUBLICATION
Expanding the Chemical Space of Analytes in the 2G Crystalline Sponge Method: Size-Compensation Strategy for the Structural Analysis of Low-Polarity Small Molecules
W. He, L. Soliman, H. Takezawa, M. Fujita
Angew. Chem. Int. Ed. 2026, e4748505.
First published: 20 October 2026 · Early View
DOI 10.1002/anie.4748505 ↗Enhanced absolute-configuration determination
The known absolute configuration of the chiral diamine ligand at each Pd center of the cage serves as an internal stereochemical reference for comparison with the guest. Introducing chirality into the host framework also improves absolute-structure discrimination by anomalous scattering, as assessed by the Flack parameter below.
Chiral cage 1b · CCDC 2565761 ↗
Flack x = 0.118(6) (Parsons; CIF) · 0.054(7) (classical; SI)
