Cargando…
2,4,6-Trinitrophenyl 4-chlorobenzoate
In the title benzoate derivative, C(13)H(6)ClN(3)O(8), the planes of the benzene rings form a dihedral angle of 63.46 (5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78 (16)° for the first ortho, 28.4 (4) and 17.4 (4)° for the second (disordered) ortho and 3.58 (16)° f...
Autores principales: | , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3629618/ https://www.ncbi.nlm.nih.gov/pubmed/23634105 http://dx.doi.org/10.1107/S1600536813007332 |
_version_ | 1782266615591600128 |
---|---|
author | Moreno-Fuquen, Rodolfo Mosquera, Fabricio Ellena, Javier Tenorio, Juan C. De Simone, Carlos A. |
author_facet | Moreno-Fuquen, Rodolfo Mosquera, Fabricio Ellena, Javier Tenorio, Juan C. De Simone, Carlos A. |
author_sort | Moreno-Fuquen, Rodolfo |
collection | PubMed |
description | In the title benzoate derivative, C(13)H(6)ClN(3)O(8), the planes of the benzene rings form a dihedral angle of 63.46 (5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78 (16)° for the first ortho, 28.4 (4) and 17.4 (4)° for the second (disordered) ortho and 3.58 (16)° for the para nitro group. The central ester moiety, –C—(C=O)—O–, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229 Å) and forms dihedral angles of 7.37 (14)° with the chloro-substituted benzene ring and 69.85 (6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional network. |
format | Online Article Text |
id | pubmed-3629618 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-36296182013-04-30 2,4,6-Trinitrophenyl 4-chlorobenzoate Moreno-Fuquen, Rodolfo Mosquera, Fabricio Ellena, Javier Tenorio, Juan C. De Simone, Carlos A. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title benzoate derivative, C(13)H(6)ClN(3)O(8), the planes of the benzene rings form a dihedral angle of 63.46 (5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78 (16)° for the first ortho, 28.4 (4) and 17.4 (4)° for the second (disordered) ortho and 3.58 (16)° for the para nitro group. The central ester moiety, –C—(C=O)—O–, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229 Å) and forms dihedral angles of 7.37 (14)° with the chloro-substituted benzene ring and 69.85 (6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional network. International Union of Crystallography 2013-03-23 /pmc/articles/PMC3629618/ /pubmed/23634105 http://dx.doi.org/10.1107/S1600536813007332 Text en © Moreno-Fuquen et al. 2013 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 Moreno-Fuquen, Rodolfo Mosquera, Fabricio Ellena, Javier Tenorio, Juan C. De Simone, Carlos A. 2,4,6-Trinitrophenyl 4-chlorobenzoate |
title | 2,4,6-Trinitrophenyl 4-chlorobenzoate |
title_full | 2,4,6-Trinitrophenyl 4-chlorobenzoate |
title_fullStr | 2,4,6-Trinitrophenyl 4-chlorobenzoate |
title_full_unstemmed | 2,4,6-Trinitrophenyl 4-chlorobenzoate |
title_short | 2,4,6-Trinitrophenyl 4-chlorobenzoate |
title_sort | 2,4,6-trinitrophenyl 4-chlorobenzoate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3629618/ https://www.ncbi.nlm.nih.gov/pubmed/23634105 http://dx.doi.org/10.1107/S1600536813007332 |
work_keys_str_mv | AT morenofuquenrodolfo 246trinitrophenyl4chlorobenzoate AT mosquerafabricio 246trinitrophenyl4chlorobenzoate AT ellenajavier 246trinitrophenyl4chlorobenzoate AT tenoriojuanc 246trinitrophenyl4chlorobenzoate AT desimonecarlosa 246trinitrophenyl4chlorobenzoate |