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Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate
In the crystal, the whole molecule of the title compound, C(14)H(12)N(4)O(7)·0.224H(2)O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) Å. The molecular conformation is stabilized by an intramolecular N—H⋯O hydrogen bond, generating an S(6) ring motif. In the...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8382054/ https://www.ncbi.nlm.nih.gov/pubmed/34513026 http://dx.doi.org/10.1107/S2056989021006563 |
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author | Atioğlu, Zeliha Akkurt, Mehmet Mammadova, Gunay Z. Huseynov, Fatali E. Hajiyeva, Sevinj R. Shamilov, Nazim T. Bhattarai, Ajaya |
author_facet | Atioğlu, Zeliha Akkurt, Mehmet Mammadova, Gunay Z. Huseynov, Fatali E. Hajiyeva, Sevinj R. Shamilov, Nazim T. Bhattarai, Ajaya |
author_sort | Atioğlu, Zeliha |
collection | PubMed |
description | In the crystal, the whole molecule of the title compound, C(14)H(12)N(4)O(7)·0.224H(2)O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) Å. The molecular conformation is stabilized by an intramolecular N—H⋯O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules are linked by centrosymmetric pairs of N—H⋯O hydrogen bonds, forming ribbons along the c-axis direction. These ribbons connected by van der Waals contacts, forming sheets parallel to the ac plane. There are also intermolecular van der Waals contacts and and C—H⋯π interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions are O⋯H/H⋯O (41.2%), H⋯H (19.2%), C⋯H/H⋯C (12.2%) and C⋯O/ O⋯C (8.4%). |
format | Online Article Text |
id | pubmed-8382054 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-83820542021-09-09 Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate Atioğlu, Zeliha Akkurt, Mehmet Mammadova, Gunay Z. Huseynov, Fatali E. Hajiyeva, Sevinj R. Shamilov, Nazim T. Bhattarai, Ajaya Acta Crystallogr E Crystallogr Commun Research Communications In the crystal, the whole molecule of the title compound, C(14)H(12)N(4)O(7)·0.224H(2)O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) Å. The molecular conformation is stabilized by an intramolecular N—H⋯O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules are linked by centrosymmetric pairs of N—H⋯O hydrogen bonds, forming ribbons along the c-axis direction. These ribbons connected by van der Waals contacts, forming sheets parallel to the ac plane. There are also intermolecular van der Waals contacts and and C—H⋯π interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions are O⋯H/H⋯O (41.2%), H⋯H (19.2%), C⋯H/H⋯C (12.2%) and C⋯O/ O⋯C (8.4%). International Union of Crystallography 2021-06-30 /pmc/articles/PMC8382054/ /pubmed/34513026 http://dx.doi.org/10.1107/S2056989021006563 Text en © Atioğlu et al. 2021 https://creativecommons.org/licenses/by/4.0/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. |
spellingShingle | Research Communications Atioğlu, Zeliha Akkurt, Mehmet Mammadova, Gunay Z. Huseynov, Fatali E. Hajiyeva, Sevinj R. Shamilov, Nazim T. Bhattarai, Ajaya Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
title | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
title_full | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
title_short | Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
title_sort | crystal structure and hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8382054/ https://www.ncbi.nlm.nih.gov/pubmed/34513026 http://dx.doi.org/10.1107/S2056989021006563 |
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