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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...

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Autores principales: Rivera, Augusto, Miranda-Carvajal, Ingrid, Osorio, Héctor Jairo, Ríos-Motta, Jaime, Bolte, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
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.
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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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