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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...

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Autores principales: Velázquez-Carmona, Miguel-Ángel, Bernès, Sylvain, Ríos-Merino, Francisco Javier, Reyes Ortega, Yasmi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
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.
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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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