Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4,6-Dibromo-isophthalic acid monohydrate.

ABSTRACT: In the crystal structure of the title hydrate, C(8)H(4)Br(2)O(4)·H(2)O, O-H⋯O hydrogen bonds link the mol-ecules into a two-dimensional network parallel to (10-2). The acid groups of the main mol-ecule and the water mol-ecule are all involved in the supra-molecular structure. The dihedral angles between the benzene ring and the acid groups are 37.8 (4) and 36.4 (5)°, while the dihedral angle between the acid groups is 10.9 (4)°.

SUBMITTER: Ye BF

PROVIDER: S-EPMC3435670 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4,6-Dibromo-isophthalic acid monohydrate.

Ye Bao-Fen BF

Acta crystallographica. Section E, Structure reports online 20120804 Pt 9

In the crystal structure of the title hydrate, C(8)H(4)Br(2)O(4)·H(2)O, O-H⋯O hydrogen bonds link the mol-ecules into a two-dimensional network parallel to (10-2). The acid groups of the main mol-ecule and the water mol-ecule are all involved in the supra-molecular structure. The dihedral angles between the benzene ring and the acid groups are 37.8 (4) and 36.4 (5)°, while the dihedral angle between the acid groups is 10.9 (4)°. ...[more]

PMID: 22969541

Similar Datasets

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.

| S-EPMC2961876 | biostudies-literature

4,6-Dibromo-2,3-dimethyl-phenol.

Project description:The mol-ecule of the title compound, C(8)H(8)Br(2)O, is approximately planar with a maximum deviation of 0.063 (1) Å for one of the Br atoms. In the crystal, adjacent mol-ecules are joined inter-molecular O-H⋯O hydrogen bonds, forming chains parallel to [010]. The structure also features a short Br⋯Br inter-action of 3.362 (1) Å.

| S-EPMC3051919 | biostudies-literature

(4,6-Dibromo-m-phenyl-enedimethyl-idyne) tetra-acetate.

Project description:The title mol-ecule, C(16)H(16)Br(2)O(8), lies on a crystallographic twofold axis. Weak intra-molecular C-H⋯O hydrogen bonds may, in part, control the conformation of the mol-ecule. In the crystal structure, mol-ecules are connected into a two-dimensional network via weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2915221 | biostudies-literature

4-Nitro-isophthalic acid.

Project description:In the crystal structure of the title compound, C(8)H(5)NO(6), both carboxyl groups are involved in inter-molecular centrosymmetric cyclic O-H⋯O hydrogen-bonding associations, which give a zigzag chain structure extending along (2[Formula: see text]1). Weak π-π stacking inter-actions are also present [minimum ring centroid separation = 3.893 (4) Å].

| S-EPMC3254540 | biostudies-literature

5-Fluoro-isophthalic acid.

Project description:In the crystal structure of the title compound, C(8)H(5)FO(4), the complete molecule is generated by crystallographic twofold symmetry with two C atoms and the F atom lying on the axis. The mol-ecule is almost planar with the carboxyl group twisted with respect to the mean plane of the benzene ring by a dihedral angle of 2.01 (1)°. In the crystal, inter-molecular O-H⋯O hydrogen bonds and C-H⋯F inter-actions connect the mol-ecules into a two-dimensional supra-molecular array.

| S-EPMC3052173 | biostudies-literature

(E)-2-(Benzyl-imino-meth-yl)-4,6-dibromo-phenol.

Project description:The title compound, C(14)H(11)Br(2)NO, was prepared by the condensation of benzyl-amine and 3,5-dibromo-2-hydroxy-benzaldehyde. The crystal structure is stabilized by aromatic π-π stacking inter-actions between the phenol rings of neighbouring mol-ecules [centroid-centroid distance = 3.530 (5) Å]. In addition, the stacked mol-ecules exhibit inter-molecular C-H⋯π and intra-molecular O-H⋯N inter-actions.

| S-EPMC2962031 | biostudies-literature

5-(Pyridin-4-yl)isophthalic acid.

Project description:In the title compound, C(13)H(9)NO(4), the two carb-oxy-lic groups and the benzene ring are approximately co-planar with a maximum atomic deviation 0.175 (4) Å, while the pyridine ring is oriented at a dihedral angle of 31.07 (18)° with respect to the benzene ring. In the crystal, mol-ecules are linked by O-H⋯O, O-H⋯N and weak C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular framework.

| S-EPMC3009156 | biostudies-literature

4,6-Dibromo-2-[(E)-(4-{[(E)-3,5-dibromo-2-hy-droxy-benzyl-idene]amino}-butyl)-imino-meth-yl]phenol.

Project description:The asymmetric unit of the title compound, C(18)H(16)Br(4)N(2)O(2), comprises half the molecule, which is located adjacent to an inversion centre at the mid-point of the central C-C bond of the butane-1,4-diamine segment. There are two intra-molecular O-H⋯N hydrogen bonds making S(6) ring motifs. In the crystal, mol-ecules are linked by pairs of weak C-H⋯Br inter-actions into chains along [101], which include R(2) (2)(8) ring motifs. These chains are further linked by C-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3394053 | biostudies-literature

Coordination polymers of 5-substituted isophthalic acid.

Project description:The synthesis and characterisation of five coordination polymers - Ni2(mip)2(H2O)8·2H2O (1), Zn6(mip)5(OH)2(H2O)4·7.4H2O (2), Zn6(mip)5(OH)2(H2O)2·4H2O (3), Mn(HMeOip)2 (4), and Mn3(tbip)2(Htbip)2(EtOH)2 (5) - are reported. Preliminary nitric oxide release data on compounds 2 and 3 are also given.

| S-EPMC4786948 | biostudies-literature

2-[(1H-Benzimidazol-2-yl)imino-meth-yl]-4,6-dibromo-phenol ethanol hemisolvate.

Project description:The title compound, C14H9Br2N3O·0.5C2H5OH, crystallizes with two 2-[(1H-benzimidazol-2-yl)imino-meth-yl]-4,6-dibromo-phenol mol-ecules and one ethanol solvent mol-ecule in the asymmetric unit. The benzene and benzimidazole rings subtend dihedral angles of 4.5 (3) and 5.2 (2)° in the two mol-ecules. In the crystal, one mol-ecule presents π-π stacking with the equivalent mol-ecule related by inversion, at a distance of 3.30 Å (separation between mol-ecular mean planes). A three-dimensional network is formed through N-H⋯N, N-H⋯O and O-H⋯N hydrogen bonds.

| S-EPMC3588477 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data