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

In the title compound, C(21)H(12)N(4)O·H(2)O, 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)....

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Autores principales: Sen, Pinar, Kansiz, Sevgi, Dege, Necmi, Iskenderov, Turganbay S., Yildiz, S. Zeki
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6038632/
https://www.ncbi.nlm.nih.gov/pubmed/30002901
http://dx.doi.org/10.1107/S2056989018008745
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author Sen, Pinar
Kansiz, Sevgi
Dege, Necmi
Iskenderov, Turganbay S.
Yildiz, S. Zeki
author_facet Sen, Pinar
Kansiz, Sevgi
Dege, Necmi
Iskenderov, Turganbay S.
Yildiz, S. Zeki
author_sort Sen, Pinar
collection PubMed
description In the title compound, C(21)H(12)N(4)O·H(2)O, 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.
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spelling pubmed-60386322018-07-12 Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile monohydrate Sen, Pinar Kansiz, Sevgi Dege, Necmi Iskenderov, Turganbay S. Yildiz, S. Zeki Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(21)H(12)N(4)O·H(2)O, 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. International Union of Crystallography 2018-06-19 /pmc/articles/PMC6038632/ /pubmed/30002901 http://dx.doi.org/10.1107/S2056989018008745 Text en © Sen et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Sen, Pinar
Kansiz, Sevgi
Dege, Necmi
Iskenderov, Turganbay S.
Yildiz, S. Zeki
Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile monohydrate
title Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile monohydrate
title_full Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile monohydrate
title_fullStr Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile monohydrate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile monohydrate
title_short Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile monohydrate
title_sort crystal structure and hirshfeld surface analysis of 4-[4-(1h-benzo[d]imidazol-2-yl)phen­oxy]phthalo­nitrile monohydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6038632/
https://www.ncbi.nlm.nih.gov/pubmed/30002901
http://dx.doi.org/10.1107/S2056989018008745
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