Cargando…

2,5-Dimethyl-1,3-dinitro­benzene

The title compound, C(8)H(8)N(2)O(4), was prepared via the nitration of p-xylene. The mol­ecules are stacked along the c axis in an antiparallel manner. The two nitro groups are rotated relative to the benzene ring with dihedral angles of 44.50 (7) and 31.67 (8)°. The tilt of the nitro groups allows...

Descripción completa

Detalles Bibliográficos
Autores principales: Johnston, Dean H., Crather, Heather M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200820/
https://www.ncbi.nlm.nih.gov/pubmed/22058925
http://dx.doi.org/10.1107/S1600536811031424
_version_ 1782214756846796800
author Johnston, Dean H.
Crather, Heather M.
author_facet Johnston, Dean H.
Crather, Heather M.
author_sort Johnston, Dean H.
collection PubMed
description The title compound, C(8)H(8)N(2)O(4), was prepared via the nitration of p-xylene. The mol­ecules are stacked along the c axis in an antiparallel manner. The two nitro groups are rotated relative to the benzene ring with dihedral angles of 44.50 (7) and 31.67 (8)°. The tilt of the nitro groups allows the formation of C—H⋯O inter­actions between the ring C—H and nitro groups of adjacent mol­ecules creating puckered sheets perpendicular to the c axis. The H atoms of the methyl group in the 5-position are disordered (60° rotation) with an occupancy of 0.616 (19) for the major component. The crystal was found to be a non-merohedral twin with a twin law [−1 −0.002 0.005, 0.00031 −1 0.002, 0.118 −0.007 1] corresponding to a rotation of 180° about the reciprocal axis (001) and refined to give a minor component fraction of 0.320 (2).
format Online
Article
Text
id pubmed-3200820
institution National Center for Biotechnology Information
language English
publishDate 2011
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-32008202011-11-06 2,5-Dimethyl-1,3-dinitro­benzene Johnston, Dean H. Crather, Heather M. Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(8)H(8)N(2)O(4), was prepared via the nitration of p-xylene. The mol­ecules are stacked along the c axis in an antiparallel manner. The two nitro groups are rotated relative to the benzene ring with dihedral angles of 44.50 (7) and 31.67 (8)°. The tilt of the nitro groups allows the formation of C—H⋯O inter­actions between the ring C—H and nitro groups of adjacent mol­ecules creating puckered sheets perpendicular to the c axis. The H atoms of the methyl group in the 5-position are disordered (60° rotation) with an occupancy of 0.616 (19) for the major component. The crystal was found to be a non-merohedral twin with a twin law [−1 −0.002 0.005, 0.00031 −1 0.002, 0.118 −0.007 1] corresponding to a rotation of 180° about the reciprocal axis (001) and refined to give a minor component fraction of 0.320 (2). International Union of Crystallography 2011-08-11 /pmc/articles/PMC3200820/ /pubmed/22058925 http://dx.doi.org/10.1107/S1600536811031424 Text en © Johnston and Crather 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
Johnston, Dean H.
Crather, Heather M.
2,5-Dimethyl-1,3-dinitro­benzene
title 2,5-Dimethyl-1,3-dinitro­benzene
title_full 2,5-Dimethyl-1,3-dinitro­benzene
title_fullStr 2,5-Dimethyl-1,3-dinitro­benzene
title_full_unstemmed 2,5-Dimethyl-1,3-dinitro­benzene
title_short 2,5-Dimethyl-1,3-dinitro­benzene
title_sort 2,5-dimethyl-1,3-dinitro­benzene
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200820/
https://www.ncbi.nlm.nih.gov/pubmed/22058925
http://dx.doi.org/10.1107/S1600536811031424
work_keys_str_mv AT johnstondeanh 25dimethyl13dinitrobenzene
AT cratherheatherm 25dimethyl13dinitrobenzene