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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...

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Autores principales: Carreño, Alexander, Preite, Marcelo, Manriquez, Juan Manuel, Vega, Andrés, Chavez, Ivonne
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
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.
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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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