Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile monohydrate

Abstract

In the title compound, C21H12N4O·H2O, the five-membered ring is essentially planar with a maximum deviation of 0.004 (2) Å. An N—H...O hydrogen bond connects the organic and water molecules. In the crystal, O—H...N hydrogen bonds link molecules into a two-dimensional network parallel to (100). Hirshfeld surface analyses and two-dimensional fingerprint plots were used to quantify the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (28.7%), C...H/H...C (27.1%), N...H/H...N (26.4%), C...N/N...C (6.1%), O...H/H...O (3.7%) and C...C (6.0%) interactions.

Keywords

• crystal structure
• benzimidazole
• hydrogen bonding
• Hirshfeld surfaces