5-(3,5-Di-tert-butyl-4-hydroxyphenyl)pyrimidine

Crystal analysis by Clifford George, Chunping Xie, Paul M. Lahti.
Magnetic Analysis by Fernando Palacio, Patricia Oliete, and Michel Julier.

This molecule was synthesized first by Chunping Xie, and reported in Chunping Xie, Paul M. Lahti., Tetrahedron Lett., 40, 4305-4308 (1999). It shows an unusual, broadened OH stretch in the IR spectrum, consistent with hydrogen bonding. Despite the ortho-tert-butylation of this compount, there is sufficient space for hydrogen bonding from OH to pyrimidine nitrogen acceptor, forming 1-D chains. There is also a hydrogen-bond like interaction from the pyrimdine C-H bond of one molecule to a pyrimidine nitrogen of another molecule (the lower right button).


Structural Manipulations

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...Single Molecule ...Hydrogen-bond (1-D chain)
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See also the Lahti group WWW page for further crystal data.
CIF-derived Tables of crystallographic data
Download CIF file for this molecule
 
Download Mercury file for this molecule

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