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Crystal structures of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole
The molecular structure of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole, C(8)H(8)N(2)O(4) (1), is composed of two trans planar isoxazole rings [r.m.s deviation = 0.006 (1) Å], each connected with a methyl hydroxyl group. Similarly, the structure of 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5956336/ https://www.ncbi.nlm.nih.gov/pubmed/29850053 http://dx.doi.org/10.1107/S2056989018000828 |
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author | Sausa, Rosario C. Wingard, Leah A. Guzmán, Pablo E. Pesce-Rodriguez, Rose A. Sabatini, Jesse J. Zavalij, Peter Y. |
author_facet | Sausa, Rosario C. Wingard, Leah A. Guzmán, Pablo E. Pesce-Rodriguez, Rose A. Sabatini, Jesse J. Zavalij, Peter Y. |
author_sort | Sausa, Rosario C. |
collection | PubMed |
description | The molecular structure of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole, C(8)H(8)N(2)O(4) (1), is composed of two trans planar isoxazole rings [r.m.s deviation = 0.006 (1) Å], each connected with a methyl hydroxyl group. Similarly, the structure of 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole, C(10)H(12)N(2)O(6) (2), is composed of two planar isoxazole rings [r.m.s. deviation = 0.002 (1) Å], but with four hydroxymethyl groups as substituents. Both molecules sit on a center of inversion, thus Z′ = 0.5. The crystal structures are stabilized by networks of O—H⋯N [for (1)] and O—H⋯O hydrogen-bonding interactions [for (2)], giving rise to corrugated supramolecular planes. The isoxazole rings are packed in a slip-stacked fashion, with centroid-to-centroid distances of 4.0652 (1) Å for (1) (along the b-axis direction) and of 4.5379 (Å) for (2) (along the a-axis direction). |
format | Online Article Text |
id | pubmed-5956336 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-59563362018-05-30 Crystal structures of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole Sausa, Rosario C. Wingard, Leah A. Guzmán, Pablo E. Pesce-Rodriguez, Rose A. Sabatini, Jesse J. Zavalij, Peter Y. Acta Crystallogr E Crystallogr Commun Research Communications The molecular structure of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole, C(8)H(8)N(2)O(4) (1), is composed of two trans planar isoxazole rings [r.m.s deviation = 0.006 (1) Å], each connected with a methyl hydroxyl group. Similarly, the structure of 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole, C(10)H(12)N(2)O(6) (2), is composed of two planar isoxazole rings [r.m.s. deviation = 0.002 (1) Å], but with four hydroxymethyl groups as substituents. Both molecules sit on a center of inversion, thus Z′ = 0.5. The crystal structures are stabilized by networks of O—H⋯N [for (1)] and O—H⋯O hydrogen-bonding interactions [for (2)], giving rise to corrugated supramolecular planes. The isoxazole rings are packed in a slip-stacked fashion, with centroid-to-centroid distances of 4.0652 (1) Å for (1) (along the b-axis direction) and of 4.5379 (Å) for (2) (along the a-axis direction). International Union of Crystallography 2018-01-19 /pmc/articles/PMC5956336/ /pubmed/29850053 http://dx.doi.org/10.1107/S2056989018000828 Text en © Sausa et al. 2018 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 Sausa, Rosario C. Wingard, Leah A. Guzmán, Pablo E. Pesce-Rodriguez, Rose A. Sabatini, Jesse J. Zavalij, Peter Y. Crystal structures of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole |
title | Crystal structures of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole |
title_full | Crystal structures of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole |
title_fullStr | Crystal structures of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole |
title_full_unstemmed | Crystal structures of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole |
title_short | Crystal structures of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole |
title_sort | crystal structures of 5,5′-bis(hydroxymethyl)-3,3′-biisoxazole and 4,4′,5,5′-tetrakis(hydroxymethyl)-3,3′-biisoxazole |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5956336/ https://www.ncbi.nlm.nih.gov/pubmed/29850053 http://dx.doi.org/10.1107/S2056989018000828 |
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