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3-Carb-oxy-phenyl-boronic acid-theophylline (1/1).

ABSTRACT: The title two-component mol-ecular crystal [systematic name: 3-(dihy-droxy-boran-yl)benzoic acid-1,3-dimethyl-7H-purine-2,6-dione (1/1)], C(7)H(7)BO(4)·C(7)H(8)N(4)O(2), comprises theophylline and 3-carb-oxy-phenyl-boronic acid mol-ecules in a 1:1 molar ratio. In the crystal, mol-ecules are self-assembled by O-H?O and N-H?N hydrogen bonds, generating layers parallel to (-209). The layers are stacked through ?-? [centroid-centroid distance = 3.546?(2)?Å] and C-H?? inter-actions.

SUBMITTER: Dyulgerov V

PROVIDER: S-EPMC3414186 | biostudies-other | 2012 Aug

REPOSITORIES: biostudies-other

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3-Carb-oxy-phenyl-boronic acid-theophylline (1/1).

Dyulgerov Ventsi V Nikolova Rositsa P RP Dimova Louiza T LT Shivachev Boris L BL

Acta crystallographica. Section E, Structure reports online 20120704 Pt 8

The title two-component mol-ecular crystal [systematic name: 3-(dihy-droxy-boran-yl)benzoic acid-1,3-dimethyl-7H-purine-2,6-dione (1/1)], C(7)H(7)BO(4)·C(7)H(8)N(4)O(2), comprises theophylline and 3-carb-oxy-phenyl-boronic acid mol-ecules in a 1:1 molar ratio. In the crystal, mol-ecules are self-assembled by O-H⋯O and N-H⋯N hydrogen bonds, generating layers parallel to (-209). The layers are stacked through π-π [centroid-centroid distance = 3.546 (2) Å] and C-H⋯π inter-actions. ...[more]

PMID: 22904793

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