Cargando…
(2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate
The title compound, [Na(C(23)H(28)N(17)OS(2))(CH(3)OH)(C(6)H(5)OH)]·4C(6)H(5)OH, is a five-coordinate Na(I) complex. The Na(+) cation is bound to three N atoms of the triazinide ligand, two from each pyrazole ring and one from the central deprotonated triazine ring system. O atoms from a methanol an...
Autores principales: | , |
---|---|
Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983962/ https://www.ncbi.nlm.nih.gov/pubmed/21580548 http://dx.doi.org/10.1107/S160053681001086X |
_version_ | 1782192000635764736 |
---|---|
author | Shibata, Hiroki Mizuguchi, Jin |
author_facet | Shibata, Hiroki Mizuguchi, Jin |
author_sort | Shibata, Hiroki |
collection | PubMed |
description | The title compound, [Na(C(23)H(28)N(17)OS(2))(CH(3)OH)(C(6)H(5)OH)]·4C(6)H(5)OH, is a five-coordinate Na(I) complex. The Na(+) cation is bound to three N atoms of the triazinide ligand, two from each pyrazole ring and one from the central deprotonated triazine ring system. O atoms from a methanol and a phenol molecule complete the five-coordinate NaN(3)O(2) coordination environment. The asymmetric unit also includes three complete and two half phenol molecules, four of which are hydrogen bonded to the N atoms of the thiadiazole ring. Two of the phenol solvent molecules are disordered over two discrete inversion centres. The triazinide ligand is essentially planar (mean deviation from the least-squares plane = 0.0524 Å), with the methyl groups of the tert-butyl substituents on the pyrazole rings located above and below the plane. The planarity of this system is further assisted by the formation of four intramolecular N—H⋯N hydrogen bonds between the N—H bonds of both amino groups on the pyrazole rings and the N atoms of the triazine ring and also from each of the adjacent diazene (–N=N–) bonds. The highly polar molecules are stacked along the a axis through the central Na atom sandwiched by two kinds of alternating intermolecular hydrogen bonds: O(carbonyl)⋯H—O(methanol)/Na/O—H(phenol)⋯O(carbonyl). These interactions form two polymer chains per molecule. |
format | Text |
id | pubmed-2983962 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29839622010-12-30 (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate Shibata, Hiroki Mizuguchi, Jin Acta Crystallogr Sect E Struct Rep Online Metal-Organic Papers The title compound, [Na(C(23)H(28)N(17)OS(2))(CH(3)OH)(C(6)H(5)OH)]·4C(6)H(5)OH, is a five-coordinate Na(I) complex. The Na(+) cation is bound to three N atoms of the triazinide ligand, two from each pyrazole ring and one from the central deprotonated triazine ring system. O atoms from a methanol and a phenol molecule complete the five-coordinate NaN(3)O(2) coordination environment. The asymmetric unit also includes three complete and two half phenol molecules, four of which are hydrogen bonded to the N atoms of the thiadiazole ring. Two of the phenol solvent molecules are disordered over two discrete inversion centres. The triazinide ligand is essentially planar (mean deviation from the least-squares plane = 0.0524 Å), with the methyl groups of the tert-butyl substituents on the pyrazole rings located above and below the plane. The planarity of this system is further assisted by the formation of four intramolecular N—H⋯N hydrogen bonds between the N—H bonds of both amino groups on the pyrazole rings and the N atoms of the triazine ring and also from each of the adjacent diazene (–N=N–) bonds. The highly polar molecules are stacked along the a axis through the central Na atom sandwiched by two kinds of alternating intermolecular hydrogen bonds: O(carbonyl)⋯H—O(methanol)/Na/O—H(phenol)⋯O(carbonyl). These interactions form two polymer chains per molecule. International Union of Crystallography 2010-03-27 /pmc/articles/PMC2983962/ /pubmed/21580548 http://dx.doi.org/10.1107/S160053681001086X Text en © Shibata and Mizuguchi 2010 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Metal-Organic Papers Shibata, Hiroki Mizuguchi, Jin (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate |
title | (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate |
title_full | (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate |
title_fullStr | (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate |
title_full_unstemmed | (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate |
title_short | (2,6-Bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1H-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate |
title_sort | (2,6-bis{5-amino-3-tert-butyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1h-pyrazol-1-yl}-4-oxo-1,4-dihydro-1,3,5-triazin-1-ido)methanol(phenol)sodium phenol tetrasolvate |
topic | Metal-Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983962/ https://www.ncbi.nlm.nih.gov/pubmed/21580548 http://dx.doi.org/10.1107/S160053681001086X |
work_keys_str_mv | AT shibatahiroki 26bis5amino3tertbutyl43methyl124thiadiazol5yldiazenyl1hpyrazol1yl4oxo14dihydro135triazin1idomethanolphenolsodiumphenoltetrasolvate AT mizuguchijin 26bis5amino3tertbutyl43methyl124thiadiazol5yldiazenyl1hpyrazol1yl4oxo14dihydro135triazin1idomethanolphenolsodiumphenoltetrasolvate |