2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane

The title compound, C(11)H(13)NO(2)S(2), contains a 1,3-dithiane ring in an almost ideal chair conformation with the following puckering parameters: Q = 0.7252 (15) Å, θ = 6.71 (13) and ϕ = 50.4 (11)°. The benzene ring occupies an axial position at the dithiane ring. The nitro group is almost coplan...

Descripción completa

Detalles Bibliográficos
Autores principales: Mirošová, Pavla, Nečas, Marek, Vícha, Robert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3379401/
https://www.ncbi.nlm.nih.gov/pubmed/22719599
http://dx.doi.org/10.1107/S1600536812022283
_version_ 1782236191570001920
author Mirošová, Pavla
Nečas, Marek
Vícha, Robert
author_facet Mirošová, Pavla
Nečas, Marek
Vícha, Robert
author_sort Mirošová, Pavla
collection PubMed
description The title compound, C(11)H(13)NO(2)S(2), contains a 1,3-dithiane ring in an almost ideal chair conformation with the following puckering parameters: Q = 0.7252 (15) Å, θ = 6.71 (13) and ϕ = 50.4 (11)°. The benzene ring occupies an axial position at the dithiane ring. The nitro group is almost coplanar with the benzene ring [O—N—C—C = −3.2 (2)°]. The mol­ecule has an L-shape with a C—C—C—C torsion angle of −74.15 (17)° for the atoms of the methyl group and the dithiane–benzene linkage. The crystal packing is stabilized only via weak non-specific van der Waals inter­actions.
format Online
Article
Text
id pubmed-3379401
institution National Center for Biotechnology Information
language English
publishDate 2012
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-33794012012-06-20 2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane Mirošová, Pavla Nečas, Marek Vícha, Robert Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(11)H(13)NO(2)S(2), contains a 1,3-dithiane ring in an almost ideal chair conformation with the following puckering parameters: Q = 0.7252 (15) Å, θ = 6.71 (13) and ϕ = 50.4 (11)°. The benzene ring occupies an axial position at the dithiane ring. The nitro group is almost coplanar with the benzene ring [O—N—C—C = −3.2 (2)°]. The mol­ecule has an L-shape with a C—C—C—C torsion angle of −74.15 (17)° for the atoms of the methyl group and the dithiane–benzene linkage. The crystal packing is stabilized only via weak non-specific van der Waals inter­actions. International Union of Crystallography 2012-05-19 /pmc/articles/PMC3379401/ /pubmed/22719599 http://dx.doi.org/10.1107/S1600536812022283 Text en © Mirošová et al. 2012 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
Mirošová, Pavla
Nečas, Marek
Vícha, Robert
2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane
title 2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane
title_full 2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane
title_fullStr 2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane
title_full_unstemmed 2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane
title_short 2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane
title_sort 2-methyl-2-(3-nitro­phen­yl)-1,3-dithiane
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3379401/
https://www.ncbi.nlm.nih.gov/pubmed/22719599
http://dx.doi.org/10.1107/S1600536812022283
work_keys_str_mv AT mirosovapavla 2methyl23nitrophenyl13dithiane
AT necasmarek 2methyl23nitrophenyl13dithiane
AT vicharobert 2methyl23nitrophenyl13dithiane

Ejemplares similares