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Phenyl 3,5-di-tert-butyl-2-hydroxybenzoate
The title molecule, C(21)H(26)O(3), has a six-membered planar carbon ring as the central core, substituted at position 1 with phenoxycarbonyl, at position 2 with hydroxy and at positions 3 and 5 with tert-butyl groups. The structure shows two independent but very similar molecules within the as...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3011503/ https://www.ncbi.nlm.nih.gov/pubmed/21589569 http://dx.doi.org/10.1107/S1600536810044028 |
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author | Carreño, Alexander Preite, Marcelo Manriquez, Juan Manuel Vega, Andrés Chavez, Ivonne |
author_facet | Carreño, Alexander Preite, Marcelo Manriquez, Juan Manuel Vega, Andrés Chavez, Ivonne |
author_sort | Carreño, Alexander |
collection | PubMed |
description | The title molecule, C(21)H(26)O(3), has a six-membered planar carbon ring as the central core, substituted at position 1 with phenoxycarbonyl, at position 2 with hydroxy and at positions 3 and 5 with tert-butyl groups. The structure shows two independent but very similar molecules within the asymmetric unit. For both independent molecules, the ester carboxylate group is coplanar with the central core, as reflected by the small C—C—O—C torsion angles [179.95 (17) and 173.70 (17)°]. In contrast, the phenyl substituent is almost perpendicular to the carboxylate –CO(2) fragment, as reflected by C—O—C—C torsion angles, ranging from 74 to 80°. The coplanarity between the central aromatic ring and the ester carboxylate –CO(2)– group allows the formation of an intramolecular hydrogen bond, with O⋯O distances of 2.563 (2) and 2.604 (2) Å. |
format | Text |
id | pubmed-3011503 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30115032010-12-30 Phenyl 3,5-di-tert-butyl-2-hydroxybenzoate Carreño, Alexander Preite, Marcelo Manriquez, Juan Manuel Vega, Andrés Chavez, Ivonne Acta Crystallogr Sect E Struct Rep Online Organic Papers The title molecule, C(21)H(26)O(3), has a six-membered planar carbon ring as the central core, substituted at position 1 with phenoxycarbonyl, at position 2 with hydroxy and at positions 3 and 5 with tert-butyl groups. The structure shows two independent but very similar molecules within the asymmetric unit. For both independent molecules, the ester carboxylate group is coplanar with the central core, as reflected by the small C—C—O—C torsion angles [179.95 (17) and 173.70 (17)°]. In contrast, the phenyl substituent is almost perpendicular to the carboxylate –CO(2) fragment, as reflected by C—O—C—C torsion angles, ranging from 74 to 80°. The coplanarity between the central aromatic ring and the ester carboxylate –CO(2)– group allows the formation of an intramolecular hydrogen bond, with O⋯O distances of 2.563 (2) and 2.604 (2) Å. International Union of Crystallography 2010-11-24 /pmc/articles/PMC3011503/ /pubmed/21589569 http://dx.doi.org/10.1107/S1600536810044028 Text en © Carreño et al. 2010 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 Carreño, Alexander Preite, Marcelo Manriquez, Juan Manuel Vega, Andrés Chavez, Ivonne Phenyl 3,5-di-tert-butyl-2-hydroxybenzoate |
title | Phenyl 3,5-di-tert-butyl-2-hydroxybenzoate |
title_full | Phenyl 3,5-di-tert-butyl-2-hydroxybenzoate |
title_fullStr | Phenyl 3,5-di-tert-butyl-2-hydroxybenzoate |
title_full_unstemmed | Phenyl 3,5-di-tert-butyl-2-hydroxybenzoate |
title_short | Phenyl 3,5-di-tert-butyl-2-hydroxybenzoate |
title_sort | phenyl 3,5-di-tert-butyl-2-hydroxybenzoate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3011503/ https://www.ncbi.nlm.nih.gov/pubmed/21589569 http://dx.doi.org/10.1107/S1600536810044028 |
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