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The 1:1 cocrystal of 5-fluorocytosine (5FC) and 4-hydroxybenzaldehyde (4HB), C4H4FN3O·C7H6O2has been synthesized and its structure characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis. The compound crystallizes in the monoclinicP21/cspace group. A robust supramolecular architecture is stabilized by N—H...O, N—H...N, C—H...O and C—H...F hydrogen bonds, formingR22(8),R44(22),R66(32), andR88(34) ring motifs. The N—H...O and N—H...N hydrogen bonds form strong directional interactions, contributing to theR22(8) andR88(34) motifs through dimeric and extended ring structures. O—H...O interactions link 5FC and 4HB molecules, generating anR66(32) ring that enhances the packing. Weaker C—H...F bonds help form theR44(22) tetrameric motif, supporting the overall three-dimensional supramolecular framework. Additionally, C—F...π interactions between the fluorine atom and the aromatic ring add further to the crystal cohesion. Hirshfeld surface analysis and two-dimensional fingerprint plots confirm that O...H/H...O contacts are the most significant, highlighting the central role of hydrogen bonding in the stability and organization of the crystal structure.more » « lessFree, publicly-accessible full text available June 1, 2026
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