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

ABSTRACT: The title compound, C(10)H(8)I(3)NO(4), crystallizes with two mol-ecules in the asymmetric unit. The I atoms and the benzene ring plane in the two mol-ecules are approximately coplanar, the I atoms deviating by -0.1631?(1), 0.0704?(1) and -0.0507?(1)?Å from the mean plane of the benzene ring in one mol-ecule and by 0.1500?(1), -0.0034?(1) and -0.1213?(1)?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 83.5?(3), 76.4?(3), 97.3?(1) and 75.7?(1)°. The mean planes of the benzene rings in two mol-ecules are inclined at 69.8?(3)° with respect to each other. In the crystal, inter-molecular I?O inter-actions link the mol-ecules into infinite chains. In addition, N-H?O and non-classical C-H?O hydrogen bonds are observed.

SUBMITTER: Zou P

PROVIDER: S-EPMC2979769 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

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

Zou Pei P Luo Shi-Neng SN Xie Min-Hao MH Liu Ya-Ling YL Wu Jun J

Acta crystallographica. Section E, Structure reports online 20100116 Pt 2

The title compound, C(10)H(8)I(3)NO(4), crystallizes with two mol-ecules in the asymmetric unit. The I atoms and the benzene ring plane in the two mol-ecules are approximately coplanar, the I atoms deviating by -0.1631 (1), 0.0704 (1) and -0.0507 (1) Å from the mean plane of the benzene ring in one mol-ecule and by 0.1500 (1), -0.0034 (1) and -0.1213 (1) 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 ...[more]

PMID: 21579785

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

Project description: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.

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4-(4-Pyrid-yl)pyridinium 3-amino-5-carb-oxy-2,4,6-triiodo-benzoate-5-amino-2,4,6-triiodo-isophthalic acid (1/1).

Project description:In the title ammonium carboxyl-ate-carb-oxy-lic acid co-cystal, C(10)H(9)N(2) (+)·C(8)H(3)I(3)NO(4) (-.)C(8)H(4)I(3)NO(4), the carboxyl-ate anion and carb-oxy-lic acid mol-ecule are linked by O-H?O and N-H?O hydrogen bonds to form a chain running along the c axis of the monoclinic unit cell. The chains are linked by pyridinum and pyridine N-H?O hydrogen bonds, generating a layer motif. O-H?N and O-H?O hydrogen bonds are also observed.

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2,2'-Biimidazolium 5-amino-2,4,6-tri-bromo-isophthalate.

Project description:In the cation of the title salt, C(6)H(8)N(4) (2+)·C(8)H(2)Br(3)NO(4) (2-), the dihedral angle between the two five-membered rings is 2.1?(3)°. In the anion, the mean planes of the carboxyl units are twisted from the benzene ring by 84.3?(4) and 86.2?(3)°. In the crystal, the components are linked by imidazolium-carboxyl-ate N-H?O hydrogen bonds, generating a chain running along [10].

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catena-Poly[[dipyridine-cadmium(II)]-?-5-amino-2,4,6-triiodo-isophthalato].

Project description:The hydro-thermal reaction of cadmium(II) nitrate with 5-amino-2,4,6-triiodo-isophthalic acid and pyridine in DMF solution leads to the formation of the title compound, [Cd(C(8)H(2)I(3)NO(4))(C(5)H(5)N)(2)](n). The structure contains a four-coordinate Cd(2+ )ion in a distorted tetra-hedral geometry, which lies on a crystallographic twofold rotation axis. The Cd(2+ )ion is bonded to two N atoms from two pyridine ligands and two carboxyl-ate O atoms from two 5-amino-2,4,6-triiodo-isophthalate anions. The Cd-O distances are 2.429?(5) and 2.305?(5)?Å and the Cd-N distance is 2.236?(8)?Å. The two carboxyl-ate groups of individual 5-amino-2,4,6-triiodo-isophthalate anions act as a bridge to the Cd(2+) atoms. leading to a chain structure along the c axis.

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5-Amino-2,4,6-triiodo-isophthalic acid monohydrate.

Project description:The title compound, C(8)H(4)I(3)NO(4)·H(2)O, shows an extensive hydrogen-bond network; in the crystal structure, mol-ecules are linked by O-H?O, N-H?O and O-H?N hydrogen bonds involving all possible donors and also the water mol-ecule.

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2-Amino-4,6-dimethyl-pyrimidin-1-ium 2,3,5-triiodo-benzoate 2,3,5-triiodo-benzoic acid monosolvate.

Project description:In the crystal structure of the title compound, C(6)H(10)N(3) (+)·C(7)H(2)I(3)O(2) (-)·C(7)H(3)I(3)O(2), two R(2) (2)(8) motifs are observed. One is generated by the inter-action of the 2-amino-4,6-dimethyl-pyrimidin-1-ium cation with the carboxyl-ate group of the 2,3,5-triiodo-benzoate anion via N-H⋯O hydrogen bonds. The other R(2) (2)(8) motif is formed by the inter-action of two centrosymmentrically related pyrimidine moieties through N-H⋯N hydrogen bonds. The two motifs combine to form a linear heterotetra-meric unit. Heterotetra-meric units are linked by a carbox-yl-carboxyl-ate O-H⋯O hydrogen bond (involving the O-H group of neutral 2,3,5-triiodo-benzoic acid and an O atom of the anion), forming a supra-molecular chain along the a axis. In addition, components are held by weak I⋯O interactions in the range 3.023 (5) to 3.382 (5) Å and I⋯I inter-actions in the range 3.6327 (7) to 4.0025 (8) Å.

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5-Amino-2,4,6-triiodo-isophthalic acid-4,4'-bipyridine N,N'-dioxide-water (1/1/1).

Project description:The aromatic rings of the N,N'-dioxide molecule in the title compound, C(8)H(4)NI(3)O(4)·C(10)H(8)N(2)O(2)·H(2)O, are twisted by 14.0?(2)°. The -CO(2)H substituents of the 5-amino-2,4,6-triiodo-isophthalic acid are twisted by 83.0?(2) and 86.5?(2)° out of the plane of the aromatic ring. In the crystal, the three components are linked by O-H?O hydrogen bonds into a three-dimensional network. An N-H?O inter-action also occurs. One of the amino H atom is not involved in hydrogen bonding.

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catena-Poly[[dipyridine-mercury(II)]-?-5-amino-2,4,6-triiodo-isophthalato].

Project description:The reaction of mercury(II) chloride with 5-amino-2,4,6-triiodo-isophthalic acid in pyridine solution leads to the formation of the title compound, [Hg(C(8)H(2)I(3)NO(4))(C(5)H(5)N)(2)](n). The structure contains a four-coordinate Hg(2+) ion in a distorted tetra-hedral geometry, which lies on a crystallographic twofold axis. The Hg(2+) ion is bonded to two N atoms from two pyridine ligands and two carboxylate O atoms from two 5-amino-2,4,6-triiodo-isophthalate anions. The two carboxyl-ate groups of individual 5-amino-2,4,6-triiodo-isophthalate anions act as a bridge to the Hg centers. This anion also resides on a twofold axis, which passes through the amino N and the trans standing I atoms. The Hg-O distance is 2.337?(6) and the Hg-N distance is 2.244?(8)?Å.

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Dimethyl 5-nitro-isophthalate.

Project description:The nitro group in the title compound, C(10)H(9)NO(6), is rotated by 10.9?(5)° out of the plane of the benzene ring.

| S-EPMC2960638 | biostudies-literature

Di-n-butyl 5-amino-isophthalate.

Project description:The title compound, C(16)H(23)NO(4), is essentially planar except for the last two C atoms in each n-butyl group (r.m.s. deviation from the least-squares plane = 0.02?Å for 17 non-H atoms). In the crystal, inter-molecular N-H?O hydrogen bonds between the amine and carbonyl groups link the mol-ecules into one-dimensional chains.

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