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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
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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 |
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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 |
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