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Diethyl 5-amino-2,4,6-triiodo-isophthalate.

ABSTRACT: The title compound, C(12)H(12)I(3)NO(4), crystallizes with two mol-ecules in an asymmetric unit. In one of the mol-ecules, 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 mol-ecule are trans. The I atoms and the benzene rings in the two mol-ecules 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 mol-ecule 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 mol-ecules, 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 mol-ecules are inclined at 74.6?(4)° with respect to each other. In the crystal, inter-molecular I?O inter-actions [3.138?(7) and 3.144?(7)?Å] link the mol-ecules into infinite chains along the a axis. In addition, non-classical C-H?O hydrogen bonds are observed.

SUBMITTER: Wu J

PROVIDER: S-EPMC2980246 | biostudies-other | 2009

REPOSITORIES: biostudies-other

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Diethyl 5-amino-2,4,6-triiodo-isophthalate.

Wu Jun J Xie Min-Hao MH Zou Pei P Liu Ya-Ling YL He Yong-Jun YJ

Acta crystallographica. Section E, Structure reports online 20091204 Pt 1

The title compound, C(12)H(12)I(3)NO(4), crystallizes with two mol-ecules in an asymmetric unit. In one of the mol-ecules, 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 mol-ecule are trans. The I atoms and the benzene rings in the two mol-ecules 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 mol-ec ...[more]

PMID: 21579990

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