Crystal Research and Technology
Cryst. Res. Technol. 37 (2002) 1029 - Abstract -

J. Jeyakanthan, M. Yogave*, T. Joseph Rajan**, D. Velmurugan*, K. Sekar***

Molecular Biophysics Unit, Indian Institute of Science, Bangalore – 560 012, India
*Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai – 600 025, India
**Department of Organic Chemistry, University of Madras, Guindy Campus, Chennai – 600 025, India
***Bioinformatics Centre and Supercomputer Education and Research Centre, Indian Institute of Science, Bangalore –560 012, India

Crystal and Molecular Structure of an Acridinedione

The title compound, 10-(4-hydroxybenzoylamino)-3,4,6,7,9,10-hexahydro-1,8-(2H,5H)-acridinedione monohydrate, C20H22N2O4.H2O, consists of partially hydrogenated acridine moiety with one benzoylamino substituent on the central ring. The compound crystallizes in monoclinic system with P21/c space group and the unit cell constants are: a = 11.142(4), b = 12.266(2), c = 13.320(2) Å; β = 91.76(2)° and V = 1819.6(8) Å3. The central ring (B) adopts boat and the outer rings (A and C) adopt sofa conformations. The water molecule takes part in OW-H…O and N-H…OW hydrogen bond formation with acridinedione and benzoylamino group. The oxygen atom O1 interacts through O–H...O bond with the hydroxyl group and in a head-to-tail link up of molecules that results in the formation of an infinite “supra molecular” chain.

Keywords: acridinedione, aminoacridnyl, benzoylamnioacridinedione, isomorphous, supramolecular, pi-conjugation


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