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Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction
The title compound, [Zn(C(20)H(15)N(4)O)(2)]·2.5CH(3)OH, I, was synthesized via the reaction of zinc acetate with the respective ligand and isolated as a methanol solvate, i.e., as I·2.5CH(3)OH. The crystal structure is triclinic (space group P-1), with two complex molecules (A and B) and five meth...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5598850/ https://www.ncbi.nlm.nih.gov/pubmed/28932438 http://dx.doi.org/10.1107/S2056989017010441 |
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author | Burlov, Anatoliy S. Vlasenko, Valery G. Dorovatovskii, Pavel V. Zubavichus, Yan V. Khrustalev, Victor N. |
author_facet | Burlov, Anatoliy S. Vlasenko, Valery G. Dorovatovskii, Pavel V. Zubavichus, Yan V. Khrustalev, Victor N. |
author_sort | Burlov, Anatoliy S. |
collection | PubMed |
description | The title compound, [Zn(C(20)H(15)N(4)O)(2)]·2.5CH(3)OH, I, was synthesized via the reaction of zinc acetate with the respective ligand and isolated as a methanol solvate, i.e., as I·2.5CH(3)OH. The crystal structure is triclinic (space group P-1), with two complex molecules (A and B) and five methanol solvent molecules in the asymmetric unit. One of the five methanol solvent molecules is disordered over two sets of sites, with an occupancy ratio of 0.75:0.25. Molecules A and B are conformers and distinguished by the conformations of the bidentate 1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl]-1H-pyrazol-5-olate ligands. In both molecules, the zinc cations have distorted tetrahedral coordination spheres, binding the monoanionic ligands through the pyrazololate O and imine N atoms. The two ligands adopt slightly different conformations in terms of the orientation of the terminal phenyl and quinoline substituents with respect to the central pyrazololate moiety. The molecular geometries of A and B are supported by intramolecular C—H⋯O and C—H⋯N hydrogen bonds. In the crystal of I, molecules form dimers both by secondary intermolecular Zn⋯O [3.140 (2)–3.553 (3) Å] and π–π stacking interactions. The dimers are linked by intermolecular hydrogen bonds through the solvent methanol molecules into a three-dimensional network. |
format | Online Article Text |
id | pubmed-5598850 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-55988502017-09-20 Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction Burlov, Anatoliy S. Vlasenko, Valery G. Dorovatovskii, Pavel V. Zubavichus, Yan V. Khrustalev, Victor N. Acta Crystallogr E Crystallogr Commun Research Communications The title compound, [Zn(C(20)H(15)N(4)O)(2)]·2.5CH(3)OH, I, was synthesized via the reaction of zinc acetate with the respective ligand and isolated as a methanol solvate, i.e., as I·2.5CH(3)OH. The crystal structure is triclinic (space group P-1), with two complex molecules (A and B) and five methanol solvent molecules in the asymmetric unit. One of the five methanol solvent molecules is disordered over two sets of sites, with an occupancy ratio of 0.75:0.25. Molecules A and B are conformers and distinguished by the conformations of the bidentate 1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl]-1H-pyrazol-5-olate ligands. In both molecules, the zinc cations have distorted tetrahedral coordination spheres, binding the monoanionic ligands through the pyrazololate O and imine N atoms. The two ligands adopt slightly different conformations in terms of the orientation of the terminal phenyl and quinoline substituents with respect to the central pyrazololate moiety. The molecular geometries of A and B are supported by intramolecular C—H⋯O and C—H⋯N hydrogen bonds. In the crystal of I, molecules form dimers both by secondary intermolecular Zn⋯O [3.140 (2)–3.553 (3) Å] and π–π stacking interactions. The dimers are linked by intermolecular hydrogen bonds through the solvent methanol molecules into a three-dimensional network. International Union of Crystallography 2017-07-18 /pmc/articles/PMC5598850/ /pubmed/28932438 http://dx.doi.org/10.1107/S2056989017010441 Text en © Burlov et al. 2017 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 Burlov, Anatoliy S. Vlasenko, Valery G. Dorovatovskii, Pavel V. Zubavichus, Yan V. Khrustalev, Victor N. Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction |
title | Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction |
title_full | Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction |
title_fullStr | Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction |
title_full_unstemmed | Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction |
title_short | Crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction |
title_sort | crystal structure of bis{1-phenyl-3-methyl-4-[(quinolin-3-yl)iminomethyl-κn]-1h-pyrazol-5-olato-κo}zinc methanol 2.5-solvate from synchrotron x-ray diffraction |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5598850/ https://www.ncbi.nlm.nih.gov/pubmed/28932438 http://dx.doi.org/10.1107/S2056989017010441 |
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