G057 · Steroid

5β-Pregnane-3α,20α-diol

C21H36O2 · 320.52 g mol⁻¹

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INTERACTIVE 3D STRUCTURE

Explore 5β-Pregnane-3α,20α-diol in its crystalline sponge

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CHONCage

2D chemical structure of 5β-Pregnane-3α,20α-diol — 5β-Pregnane-3α,20α-diol · 2D chemical structure

3D crystal structure of 5β-Pregnane-3α,20α-diol determined by the crystalline-sponge method — 5β-Pregnane-3α,20α-diol · crystalline-sponge guest structure

5β-Pregnane-3α,20α-diol inside a crystalline sponge coordination cage — 5β-Pregnane-3α,20α-diol · coordination-cage host–guest structure

5β-Pregnane-3α,20α-diol resolved by crystalline-sponge single-crystal X-ray diffraction.

The displayed model uses the deposited coordinates; 36 hydrogen atoms are currently present in the source model.

Molecular formula: C21H36O2
Molecular weight: 320.52 g mol⁻¹
CCDC accession: 2416192 ↗
Host: chiral Pd₆L₄ cage
Study: Angew. Chem. 2025
Compound in publication: 6

SOURCE PUBLICATION

Host-Guest Chemistry in a Capillary Applied to the Facilitation of the Crystalline Sponge Method

Angewandte Chemie International Edition 2025

DOI 10.1002/anie.202501025 ↗

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 2416192 ↗

Flack x = 0.107(8) (Parsons; CIF)

5β-Pregnane-3α,20α-diol · Chiral cage 1b · Measured guest structure — Measured guest structure

5β-Pregnane-3α,20α-diol · Chiral cage 1b · Host–guest structure — Host–guest structure