Crystal structure of pyrogallol[4]arene complex with phosphocholine: A molecular recognition model for phosphocholine through cation–π interaction

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Abstract Single crystal X-ray analysis of the complex formed between pyrogallo[4]arene ( 1 ) and phosphocholine (PCh), [Ca(H 2 O) 3 ( 1 ) 2 ]·(PCh − ) 2 ·2EtOH·5H 2 O, a model compound that mimics PCh–receptor recognition in biological systems, has shown that PCh is incorporated into the bowl-shaped cavity of 1 through cation–π interactions between the quaternary cationic trimethylammonium group of PCh and π-rings of 1 . The hepta-coordinated [Ca(H 2 O) 3 ] 2+ ion is directly bound to two molecules of 1 through phenolic oxygens to form a dimeric molecule of 1 , [ 1 {Ca(H 2 O) 3 } 1 ] 2+ . Conformational data of PCh and its derivatives observed in known crystal structures are compiled, focusing on the conformation about the C–C bond in the P–O–C–C–N + backbone with a reemphasis that the usually observed gauche conformation could be stabilized by an intramolecular N + –C(methyl group)–H⋯O hydrogen bonding.

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