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KMID : 0369819960260010055
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Jorunal of Korean Pharmaceutical Sciences
1996 Volume.26 No. 1 p.55 ~ p.59
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Disordered Crystal Structure of Diflunisal (C13H8F2O3)
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김양배/Kim YB
박일영/Park IY
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Abstract
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The crystal structure of diflunisal, 2',4'-difluoro-4-hydroxy-3-biphenyl-carboxylic acid, was determined by single crystal X-ray diffraction technique. The compound was recrystallized from a mixture of acetone and water in monoclinic, space group C2/c, with a=34.666(6),b=3.743(1),c=20.737(4)A,β=110.57(2)?, and Z = 8. The calculated density is 1.324g/cm3. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0.045 for 1299 observed reflections. It was found that the molecules in the crystal are partially disordered, that is, the two equivalent conformers (180? rotated ones through C(1)-C(7)) are packed alternatively without regular symmetry or sequence. The two phenyl rings of the biphenyl group is tilted to each other by the dihedral angle of 43.3?. The carboxyl group at the salicylic moiety is just coplanar to the phenyl ring, and the planarity of this salicylic moiety is stabilized by an intramolecular hydrogen bond of O(3)-H(O3) O(2). The molecules are dimerized through the intermolecular hydrogen bonds at the carboxyl group in the crystal.
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KEYWORD
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Diflunisal, Antiinflammatory, Crystal structure, Disorder, X-ray diffraction, Hydrogen bond
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