Cargando…
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)....
Autores principales: | , , , , |
---|---|
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 |
_version_ | 1783338535597637632 |
---|---|
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. |
format | Online Article Text |
id | pubmed-6038632 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT senpinar crystalstructureandhirshfeldsurfaceanalysisof441hbenzodimidazol2ylphenoxyphthalonitrilemonohydrate AT kansizsevgi crystalstructureandhirshfeldsurfaceanalysisof441hbenzodimidazol2ylphenoxyphthalonitrilemonohydrate AT degenecmi crystalstructureandhirshfeldsurfaceanalysisof441hbenzodimidazol2ylphenoxyphthalonitrilemonohydrate AT iskenderovturganbays crystalstructureandhirshfeldsurfaceanalysisof441hbenzodimidazol2ylphenoxyphthalonitrilemonohydrate AT yildizszeki crystalstructureandhirshfeldsurfaceanalysisof441hbenzodimidazol2ylphenoxyphthalonitrilemonohydrate |