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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...

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Autores principales: Atioğlu, Zeliha, Akkurt, Mehmet, Mammadova, Gunay Z., Huseynov, Fatali E., Hajiyeva, Sevinj R., Shamilov, Nazim T., Bhattarai, Ajaya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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%).
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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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