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Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen-oxy]phthalo-nitrile 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 mol-ecules. In the crystal, O-H?N hydrogen bonds link mol-ecules into a two-dimensional network parallel to (100). Hirshfeld surface analyses and two-dimensional fingerprint plots were used to qu-antify the inter-molecular inter-actions 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%) inter-actions.

SUBMITTER: Sen P

PROVIDER: S-EPMC6038632 | biostudies-literature | 2018 Jul

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.

Sen Pinar P Kansiz Sevgi S Dege Necmi N Iskenderov Turganbay S TS Yildiz S Zeki SZ

Acta crystallographica. Section E, Crystallographic communications 20180619 Pt 7

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 mol-ecules. In the crystal, O-H⋯N hydrogen bonds link mol-ecules into a two-dimensional network parallel to (100). Hirshfeld surface analyses and two-dimensional fingerprint plots were used to qu-antify the inter-molecular inter-actions present in the crystal, indicating that t ...[more]

PMID: 30002901

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