Influence of hydrogen bonding on the geometry of the adenine fragment

The crystal structures of two adenine derivatives, N(6),9-dimethyl-8-butyladenine (I) and its hydrate (1:1) (II), have been determined by single-crystal X-ray diffraction. The geometrical features of both structures are discussed. The influence of protonation, substitution and hydrogen bond formatio...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1996, Vol.374 (1), p.327-337
Main Authors: Slowikowska, Joanna Maria, Woźniak, Krzysztof
Format: Article
Language:English
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Summary:The crystal structures of two adenine derivatives, N(6),9-dimethyl-8-butyladenine (I) and its hydrate (1:1) (II), have been determined by single-crystal X-ray diffraction. The geometrical features of both structures are discussed. The influence of protonation, substitution and hydrogen bond formation on the geometry of the adenine fragment was studied, based on data retrieved from the Cambridge Structural Database. Total correlation analysis showed mutual correlation between the structural parameters in the adenine ring system; partial correlation calculations for the adenine nucleoside fragments suggest intercorrelation between the parameters of the hydrogen bonding involved in base pairing and the N(adenine)-C(sugar) bond through the adenine fragment; few such correlations were found for fragments without the sugar substituent.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(96)80088-1