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Diethyl 5-amino-2,4,6-triiodoisophthalate
The title compound, C(12)H(12)I(3)NO(4), crystallizes with two molecules in an asymmetric unit. In one of the molecules, the conformation of the O—C—O—C in one ester group is cis and trans in the other. The corresponding conformations for both the ester groups in the other molecule are trans. The...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2009
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2980246/ https://www.ncbi.nlm.nih.gov/pubmed/21579990 http://dx.doi.org/10.1107/S1600536809051149 |
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author | Wu, Jun Xie, Min-Hao Zou, Pei Liu, Ya-Ling He, Yong-Jun |
author_facet | Wu, Jun Xie, Min-Hao Zou, Pei Liu, Ya-Ling He, Yong-Jun |
author_sort | Wu, Jun |
collection | PubMed |
description | The title compound, C(12)H(12)I(3)NO(4), crystallizes with two molecules in an asymmetric unit. In one of the molecules, the conformation of the O—C—O—C in one ester group is cis and trans in the other. The corresponding conformations for both the ester groups in the other molecule are trans. The I atoms and the benzene rings in the two molecules are approximately coplanar, the I atoms deviating by 0.219 (14), 0.056 (15) and −0.143 (14) Å from the mean plane of the benzene ring in one molecule and 0.189 (14), −0.162 (15) and −0.068 (14) Å in the other. The planes of the ester groups are almost orthogonal to those of the benzene rings in both molecules, forming dihedral angles of 88.1 (4), 72.2 (4), 73.0 (4) and 86.6 (4)°. The mean planes of the benzene rings in the two molecules are inclined at 74.6 (4)° with respect to each other. In the crystal, intermolecular I⋯O interactions [3.138 (7) and 3.144 (7) Å] link the molecules into infinite chains along the a axis. In addition, non-classical C—H⋯O hydrogen bonds are observed. |
format | Text |
id | pubmed-2980246 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29802462010-12-30 Diethyl 5-amino-2,4,6-triiodoisophthalate Wu, Jun Xie, Min-Hao Zou, Pei Liu, Ya-Ling He, Yong-Jun Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(12)H(12)I(3)NO(4), crystallizes with two molecules in an asymmetric unit. In one of the molecules, the conformation of the O—C—O—C in one ester group is cis and trans in the other. The corresponding conformations for both the ester groups in the other molecule are trans. The I atoms and the benzene rings in the two molecules are approximately coplanar, the I atoms deviating by 0.219 (14), 0.056 (15) and −0.143 (14) Å from the mean plane of the benzene ring in one molecule and 0.189 (14), −0.162 (15) and −0.068 (14) Å in the other. The planes of the ester groups are almost orthogonal to those of the benzene rings in both molecules, forming dihedral angles of 88.1 (4), 72.2 (4), 73.0 (4) and 86.6 (4)°. The mean planes of the benzene rings in the two molecules are inclined at 74.6 (4)° with respect to each other. In the crystal, intermolecular I⋯O interactions [3.138 (7) and 3.144 (7) Å] link the molecules into infinite chains along the a axis. In addition, non-classical C—H⋯O hydrogen bonds are observed. International Union of Crystallography 2009-12-04 /pmc/articles/PMC2980246/ /pubmed/21579990 http://dx.doi.org/10.1107/S1600536809051149 Text en © Wu et al. 2010 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 Wu, Jun Xie, Min-Hao Zou, Pei Liu, Ya-Ling He, Yong-Jun Diethyl 5-amino-2,4,6-triiodoisophthalate |
title | Diethyl 5-amino-2,4,6-triiodoisophthalate |
title_full | Diethyl 5-amino-2,4,6-triiodoisophthalate |
title_fullStr | Diethyl 5-amino-2,4,6-triiodoisophthalate |
title_full_unstemmed | Diethyl 5-amino-2,4,6-triiodoisophthalate |
title_short | Diethyl 5-amino-2,4,6-triiodoisophthalate |
title_sort | diethyl 5-amino-2,4,6-triiodoisophthalate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2980246/ https://www.ncbi.nlm.nih.gov/pubmed/21579990 http://dx.doi.org/10.1107/S1600536809051149 |
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