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Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen-oxy]phthalo-nitrile dimethyl sulfoxide monosolvate.

ABSTRACT: This work presents the synthesis and structural characterization of [4-(1H-benzo[d]imidazol-2-yl)phen-oxy]phthalo-nitrile, a phthalo-nitrile derivative carrying a benzimidazole moiety. The compound crystallizes as its dimethyl sulfoxide monosolvate, C₂₁H₁₂N₄O·(CH₃)₂SO. The dihedral angle between the two fused rings in the heterocyclic ring system is 2.11 (1)°, while the phenyl ring attached to the imidazole moiety is inclined by 20.7 (1)° to the latter. In the crystal structure, adjacent mol-ecules are connected by pairs of weak inter-molecular C-H⋯N hydrogen bonds into inversion dimers. N-H⋯O and C-H⋯O hydrogen bonds with R ₂ ¹(7) graph-set motifs are also formed between the organic mol-ecule and the disordered dimethyl sulfoxide solvent [occupancy ratio of 0.623 (5):0.377 (5) for the two sites of the sulfur atom]. Hirshfeld surface analysis and fingerprint plots were used to investigate the inter-molecular inter-actions in the crystalline state.

SUBMITTER: Demir Kanmazalp S

PROVIDER: S-EPMC6658974 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen-oxy]phthalo-nitrile monohydrate.

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