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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...

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Autores principales: Wu, Jun, Xie, Min-Hao, Zou, Pei, Liu, Ya-Ling, He, Yong-Jun
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
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.
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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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