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1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate
The asymmetric unit of the title compound, C(28)H(42)N(2)O(5)·H(2)O, consists of one half of the organic molecule and one half-molecule of water, both of which are located on a mirror plane which passes through the central C atoms and the hydroxyl group of the heterocyclic system. The hydroxyl gro...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4051104/ https://www.ncbi.nlm.nih.gov/pubmed/24940265 http://dx.doi.org/10.1107/S1600536814010769 |
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author | Rivera, Augusto Miranda-Carvajal, Ingrid Osorio, Héctor Jairo Ríos-Motta, Jaime Bolte, Michael |
author_facet | Rivera, Augusto Miranda-Carvajal, Ingrid Osorio, Héctor Jairo Ríos-Motta, Jaime Bolte, Michael |
author_sort | Rivera, Augusto |
collection | PubMed |
description | The asymmetric unit of the title compound, C(28)H(42)N(2)O(5)·H(2)O, consists of one half of the organic molecule and one half-molecule of water, both of which are located on a mirror plane which passes through the central C atoms and the hydroxyl group of the heterocyclic system. The hydroxyl group at the central ring is disordered over two equally occupied positions. The six-membered ring adopts a chair conformation, and the 2-hydroxybenzyl substituents occupy the sterically preferred equatorial positions. The aromatic rings make dihedral angles of 75.57 (9)° with the mean plane of the heterocyclic ring. The dihedral angle between the two aromatic rings is 19.18 (10)°. The molecular structure features two intramolecular phenolic O—H⋯N hydrogen bonds with graph-set motif S(6). In the crystal, molecules are connected via O—H⋯O hydrogen bonds into zigzag chains running along the a-axis direction. |
format | Online Article Text |
id | pubmed-4051104 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-40511042014-06-17 1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate Rivera, Augusto Miranda-Carvajal, Ingrid Osorio, Héctor Jairo Ríos-Motta, Jaime Bolte, Michael Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(28)H(42)N(2)O(5)·H(2)O, consists of one half of the organic molecule and one half-molecule of water, both of which are located on a mirror plane which passes through the central C atoms and the hydroxyl group of the heterocyclic system. The hydroxyl group at the central ring is disordered over two equally occupied positions. The six-membered ring adopts a chair conformation, and the 2-hydroxybenzyl substituents occupy the sterically preferred equatorial positions. The aromatic rings make dihedral angles of 75.57 (9)° with the mean plane of the heterocyclic ring. The dihedral angle between the two aromatic rings is 19.18 (10)°. The molecular structure features two intramolecular phenolic O—H⋯N hydrogen bonds with graph-set motif S(6). In the crystal, molecules are connected via O—H⋯O hydrogen bonds into zigzag chains running along the a-axis direction. International Union of Crystallography 2014-05-21 /pmc/articles/PMC4051104/ /pubmed/24940265 http://dx.doi.org/10.1107/S1600536814010769 Text en © Rivera et al. 2014 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 | Organic Papers Rivera, Augusto Miranda-Carvajal, Ingrid Osorio, Héctor Jairo Ríos-Motta, Jaime Bolte, Michael 1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate |
title | 1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate |
title_full | 1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate |
title_fullStr | 1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate |
title_full_unstemmed | 1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate |
title_short | 1,3-Bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate |
title_sort | 1,3-bis(3-tert-butyl-2-hydroxy-5-methoxybenzyl)hexahydropyrimidin-5-ol monohydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4051104/ https://www.ncbi.nlm.nih.gov/pubmed/24940265 http://dx.doi.org/10.1107/S1600536814010769 |
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