Methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (AHTN–COOMe)

Crystals of the title compound, C(18)H(26)O(2), were grown from ethyl acetate. Due to the racemic precursor, the title compound is also obtained as a racemate. Disorder was observed during structure refinement, originating from two possible half-chair conformations of the non-aromatic ring. The diso...

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Detalles Bibliográficos
Autores principales: Kuhlich, Paul, Emmerling, Franziska, Piechotta, Christian, Nehls, Irene
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051644/
https://www.ncbi.nlm.nih.gov/pubmed/21523141
http://dx.doi.org/10.1107/S1600536811002601
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author Kuhlich, Paul
Emmerling, Franziska
Piechotta, Christian
Nehls, Irene
author_facet Kuhlich, Paul
Emmerling, Franziska
Piechotta, Christian
Nehls, Irene
author_sort Kuhlich, Paul
collection PubMed
description Crystals of the title compound, C(18)H(26)O(2), were grown from ethyl acetate. Due to the racemic precursor, the title compound is also obtained as a racemate. Disorder was observed during structure refinement, originating from two possible half-chair conformations of the non-aromatic ring. The disorder was refined by introducing split positions in the cyclo-hexane ring regarding the two possible R and S-enantiomers at the chiral CH group [ratio 0.744 (3):0.256 (3)]. The crystal structure features pairs of inversion-related molecules connected by pairs of non-classical C—H⋯O hydrogen bonds.
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spelling pubmed-30516442011-04-26 Methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (AHTN–COOMe) Kuhlich, Paul Emmerling, Franziska Piechotta, Christian Nehls, Irene Acta Crystallogr Sect E Struct Rep Online Organic Papers Crystals of the title compound, C(18)H(26)O(2), were grown from ethyl acetate. Due to the racemic precursor, the title compound is also obtained as a racemate. Disorder was observed during structure refinement, originating from two possible half-chair conformations of the non-aromatic ring. The disorder was refined by introducing split positions in the cyclo-hexane ring regarding the two possible R and S-enantiomers at the chiral CH group [ratio 0.744 (3):0.256 (3)]. The crystal structure features pairs of inversion-related molecules connected by pairs of non-classical C—H⋯O hydrogen bonds. International Union of Crystallography 2011-01-26 /pmc/articles/PMC3051644/ /pubmed/21523141 http://dx.doi.org/10.1107/S1600536811002601 Text en © Kuhlich et al. 2011 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
Kuhlich, Paul
Emmerling, Franziska
Piechotta, Christian
Nehls, Irene
Methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (AHTN–COOMe)
title Methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (AHTN–COOMe)
title_full Methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (AHTN–COOMe)
title_fullStr Methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (AHTN–COOMe)
title_full_unstemmed Methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (AHTN–COOMe)
title_short Methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (AHTN–COOMe)
title_sort methyl 3,5,5,6,8,8-hexa­methyl-5,6,7,8-tetra­hydro­naphthalene-2-carboxyl­ate (ahtn–coome)
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051644/
https://www.ncbi.nlm.nih.gov/pubmed/21523141
http://dx.doi.org/10.1107/S1600536811002601
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AT piechottachristian methyl355688hexamethyl5678tetrahydronaphthalene2carboxylateahtncoome
AT nehlsirene methyl355688hexamethyl5678tetrahydronaphthalene2carboxylateahtncoome

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