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Crystal structure of trans-N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)oxamide methanol monosolvate
The here crystallized oxamide was previously characterized as an unsolvated species [Jímenez-Pérez et al. (2000 ▸). J. Organomet. Chem. 614–615, 283–293], and is now reported with methanol as a solvent of crystallization, C(30)H(44)N(2)O(4)·CH(3)OH, in a different space group. The introduction of th...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2016
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4992906/ https://www.ncbi.nlm.nih.gov/pubmed/27555931 http://dx.doi.org/10.1107/S205698901600880X |
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author | Velázquez-Carmona, Miguel-Ángel Bernès, Sylvain Ríos-Merino, Francisco Javier Reyes Ortega, Yasmi |
author_facet | Velázquez-Carmona, Miguel-Ángel Bernès, Sylvain Ríos-Merino, Francisco Javier Reyes Ortega, Yasmi |
author_sort | Velázquez-Carmona, Miguel-Ángel |
collection | PubMed |
description | The here crystallized oxamide was previously characterized as an unsolvated species [Jímenez-Pérez et al. (2000 ▸). J. Organomet. Chem. 614–615, 283–293], and is now reported with methanol as a solvent of crystallization, C(30)H(44)N(2)O(4)·CH(3)OH, in a different space group. The introduction of the solvent influences neither the molecular symmetry of the oxamide, which remains centrosymmetric, nor the molecular conformation. However, the unsolvated molecule crystallized as an ordered system, while many parts of the solvated crystal are disordered. The hydroxy group in the oxamide is disordered over two chemically equivalent positions, with occupancies 0.696 (4):0.304 (4); one tert-butyl group is disordered by rotation about the C—C bond, and was modelled with three sites for each methyl group, each one with occupancy 1/3. Finally, the methanol solvent, which lies on a twofold axis, is disordered by symmetry. The disorder affecting hydroxy groups and the solvent of crystallization allows the formation of numerous supramolecular motifs using four hydrogen bonds, with N—H and O—H groups as donors and the oxamide and methanol molecule as acceptors. |
format | Online Article Text |
id | pubmed-4992906 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-49929062016-08-23 Crystal structure of trans-N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)oxamide methanol monosolvate Velázquez-Carmona, Miguel-Ángel Bernès, Sylvain Ríos-Merino, Francisco Javier Reyes Ortega, Yasmi Acta Crystallogr E Crystallogr Commun Research Communications The here crystallized oxamide was previously characterized as an unsolvated species [Jímenez-Pérez et al. (2000 ▸). J. Organomet. Chem. 614–615, 283–293], and is now reported with methanol as a solvent of crystallization, C(30)H(44)N(2)O(4)·CH(3)OH, in a different space group. The introduction of the solvent influences neither the molecular symmetry of the oxamide, which remains centrosymmetric, nor the molecular conformation. However, the unsolvated molecule crystallized as an ordered system, while many parts of the solvated crystal are disordered. The hydroxy group in the oxamide is disordered over two chemically equivalent positions, with occupancies 0.696 (4):0.304 (4); one tert-butyl group is disordered by rotation about the C—C bond, and was modelled with three sites for each methyl group, each one with occupancy 1/3. Finally, the methanol solvent, which lies on a twofold axis, is disordered by symmetry. The disorder affecting hydroxy groups and the solvent of crystallization allows the formation of numerous supramolecular motifs using four hydrogen bonds, with N—H and O—H groups as donors and the oxamide and methanol molecule as acceptors. International Union of Crystallography 2016-06-10 /pmc/articles/PMC4992906/ /pubmed/27555931 http://dx.doi.org/10.1107/S205698901600880X Text en © Velázquez-Carmona et al. 2016 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 | Research Communications Velázquez-Carmona, Miguel-Ángel Bernès, Sylvain Ríos-Merino, Francisco Javier Reyes Ortega, Yasmi Crystal structure of trans-N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)oxamide methanol monosolvate |
title | Crystal structure of trans-N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)oxamide methanol monosolvate |
title_full | Crystal structure of trans-N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)oxamide methanol monosolvate |
title_fullStr | Crystal structure of trans-N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)oxamide methanol monosolvate |
title_full_unstemmed | Crystal structure of trans-N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)oxamide methanol monosolvate |
title_short | Crystal structure of trans-N,N′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)oxamide methanol monosolvate |
title_sort | crystal structure of trans-n,n′-bis(3,5-di-tert-butyl-2-hydroxyphenyl)oxamide methanol monosolvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4992906/ https://www.ncbi.nlm.nih.gov/pubmed/27555931 http://dx.doi.org/10.1107/S205698901600880X |
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