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Crystalline Molecular Cleft Clathrates [dataset] Open Access

A rigid bis(urea) molecular cleft (BU1) based on the cis diastereomer of a rigid isophorone-derived spacer forms solid state inclusion complexes with a range of small molecular guests. Larger guests can be accommodated by a shift in orientation to open up crystalline channels while retaining the same overall hydrogen bonded topology. Introduction of molecular flexibility to give BU2, which possess a methylene spacer, destroys the host-guest complexation behavior and begins to restore the more conventional urea α-tape packing behavior, giving viscous solutions due to columnar aggregation. Crystallization of both BU1 and BU2 from a mixture of cis and trans diastereomeric forms is highly diastereoselective with the cis isomers being significantly less soluble. Isolation of a trans isomer of BU2 from crystallization of cis-depleted mother liquor reveals an unusual intramolecular hydrogen bonded arrangement, explaining its greater solubility.

Descriptions

Resource type

Dataset

Contributors

Creator: Steed, Jonathan ¹
Contact person: Steed, Jonathan ¹
Data curator: Steed, Jonathan ¹
Data collector: Blundell, Toby ¹
Data collector: Lynch, Abbie ¹

¹ Durham University, UK

Funder

Durham University

Research methods

X-ray crystallography, XRPD, IR spectroscopy

Other description

Keyword

Polymorphism
Clathrates
Crystal structures

Subject

Chemistry, Organic

Location

Language

English

Cited in

Identifier

ark:/32150/r28910jt63h
doi:10.15128/r28910jt63h

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

4/7/2024

File Details

Depositor

J.W. Steed

Date Uploaded

4 July 2024, 13:07:59

Date Modified

8 July 2024, 12:07:46

Audit Status

Audits have not yet been run on this file.

Characterization

File format: zip (ZIP Format)

Mime type: application/zip

File size: 13695407

Last modified: 2024:07:04 14:25:01+01:00

Filename: Underlying data for Crystalline Molecular Cleft Clathrates.zip

Original checksum: dc880da702ad4687806caf45a2e25088