Abstract
Crystals of 1-(2,6-difluorobenzoyl)-5-(4-chlorophenyl)biuret (BFB), C15H10N3O3F2Cl, were grown by evaporation from an acetonitrile solution. Two polymorphs were obtained. The first polymorph (BFB1) crystallized in the monoclinic space group P21/c (Z = 4) with unit cell a = 13.021(3), b = 5.293(1), c = 21.199(6) Å, and β = 97.34(2)°. The second polymorph (BFB2) crystallized in the orthorhombic space group P 212121 (Z = 8) with a = 10.513(1), b = 10.806(1), and c = 26.685(1) Å. The results of crystallographic and molecular modeling studies on BFB were in good agreement. The compound has an extended conformation with the benzene rings coplanar and the intervening –CONHCONHCONH– moiety rotated out of the plane due to steric effects from the two fluorine atoms.
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Deschamps, J.R., George, C., Flippen-Anderson, J.L. et al. X-ray crystallographic and molecular modeling studies of 1-(2,6-difluorobenzoyl)-5-(4-chlorophenyl)biuret. Journal of Chemical Crystallography 28, 453–459 (1998). https://doi.org/10.1023/A:1021768622056
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DOI: https://doi.org/10.1023/A:1021768622056