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Low-temperature determination of theophylline dimethyl sulfoxide solvate

Cardin, C. ORCID:, Gan, Y. and Lewis, T. (2007) Low-temperature determination of theophylline dimethyl sulfoxide solvate. Acta Crystallographica Section E: Structure Reports Online, 63 (7). o3175. ISSN 1600-5368

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To link to this item DOI: 10.1107/s1600536807028267


The title solvate, C7H8N4O2 center dot C2H6OS, was obtained unintentionally from a cocrystal screen involving theophylline and isophthalic acid. One molecule each of theophylline and dimethyl sulfoxide is present in the asymmetric unit. The packing consists of molecular sheets lying parallel to the ( 040) series of lattice planes, in which each theophylline molecule is hydrogen bonded to one dimethyl sulfoxide molecule through an N-H center dot center dot center dot O [2.7658 (15) angstrom] hydrogen bond. This particular hydrogen-bond donor was found to be used in this type of interaction in a variety of other crystal structures of theophylline.

Item Type:Article
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11078
Publisher:International Union of Crystallography

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