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Different Supramolecular Interactions Mediated by Br Atoms in the Crystal Structures of Three Anisole Derivatives

Different Supramolecular Interactions Mediated by Br Atoms in the Crystal Structures of Three Anisole Derivatives

Robert Nestler, Anke Schwarzer, Tobias Gruber

Acta Crystallogr C Struct Chem. 2018 Mar 1;74(Pt 3):283-288.

PMID: 29504555

Abstract:

Three anisole building blocks featuring bis(hydroxymethyl) or bis(bromomethyl) pendants have been analyzed with regard to their molecular structures and packing behaviour. The compounds are ethyl 3,5-bis(hydroxymethyl)-4-methoxybenzoate, C12H16O5, (I), [5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methanol [or 4-bromo-2,6-bis(hydroxymethyl)anisole], C9H11BrO3, (II), and 5-bromo-1,3-bis(bromomethyl)-2-methoxybenzene [or 4-bromo-2,6-bis(bromomethyl)anisole], C9H9Br3O, (III). A typical supramolecular pattern involved C-H...π interactions generating molecular stacks, while π-π interactions were only observed in the absence of bromine, indicating a striking influence on the distances between adjacent aromatic moieties. When comparing bis(hydroxymethyl) compound (II) with bis(bromomethyl) compound (III), we found that the strong O-H...O hydrogen bonds in a zigzag arrangement in the first are replaced by C-H...Br interactions in the second without a change in the general packing.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP151835562	2,5-Bis(bromomethyl)-1-methoxy-4-octyloxybenzene		151835-56-2	Price

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