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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...

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Autores principales: Moreno-Fuquen, Rodolfo, Mosquera, Fabricio, Ellena, Javier, Tenorio, Juan C., De Simone, Carlos A.
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
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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.
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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
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