Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 1 (January 2013)


organic compounds



bx2432 scheme

Acta Cryst. (2013). E69, o52-o53    [ doi:10.1107/S1600536812049641 ]

N-[3a-(4-Bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-1-yl]formamide monohydrate

E. Aubert, F. Thuaud, N. Ribeiro, L. Désaubry and E. Espinosa

Abstract: In the title compound, C26H24BrNO5·H2O, a synthetic analogue of natural flavagline, the cyclopentane ring adopts an envelope conformation (the flap atom bearing the phenyl group) and the vicinal phenyl and bromophenyl groups are slightly shifted relative to each other [CPh-C-C-CPhBr = 36.3 (2)°]. Intramolecular N-H...O and C-H...O hydrogen bonds form S(5) motifs. In the crystal, the organic and the water molecules are linked by an O-H...O hydrogen bond. Pairs of organic and water molecules, located about inversion centers, interact through O-H...O hydrogen bonds, forming R44(20) and R44(26) motifs, which together lead to C22(9) motifs. The crystal packing is also characterized by N-H...O and C-H...O hydrogen bonds between neighbouring organic molecules, forming R22(10) and R22(18) motifs, respectively.


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