Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Benzene-1,3,5-tricarb-oxy-lic acid-1,10-bis-(1,2,4-triazol-1-yl)deca-ne-water (1/1/2).

ABSTRACT: In the title 1:1:2 association, C(14)H(24)N(6)·C(9)H(6)O(6)·2H(2)O, the alkyl chain in the 1,10-bis-(1,2,4-triazol-1-yl)decane mol-ecule adopts an extended conformation and the dihedral angle between the aromatic rings is 10.28?(13)°. The benzene-1,3,5-tricarb-oxy-lic acid mol-ecule is close to being planar (r.m.s. deviation = 0.052?Å). In the crystal, the components are linked by O-H?O and O-H?N hydrogen bonds, generating a layered network.

SUBMITTER: Zhao LP

PROVIDER: S-EPMC3011396 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Benzene-1,3,5-tricarb-oxy-lic acid-1,10-bis-(1,2,4-triazol-1-yl)deca-ne-water (1/1/2).

Zhao Lian-Peng LP

Acta crystallographica. Section E, Structure reports online 20101106 Pt 12

In the title 1:1:2 association, C(14)H(24)N(6)·C(9)H(6)O(6)·2H(2)O, the alkyl chain in the 1,10-bis-(1,2,4-triazol-1-yl)decane mol-ecule adopts an extended conformation and the dihedral angle between the aromatic rings is 10.28 (13)°. The benzene-1,3,5-tricarb-oxy-lic acid mol-ecule is close to being planar (r.m.s. deviation = 0.052 Å). In the crystal, the components are linked by O-H⋯O and O-H⋯N hydrogen bonds, generating a layered network. ...[more]

PMID: 21589390

Similar Datasets

Acridine-benzene-1,3,5-tricarb-oxy-lic acid (3/1).

Project description:In the title adduct, 3C(13)H(9)N·C(9)H(6)O(6) or (acr)(3)(btc), associ-ations of one btc and three acr molecules linked by O-H?N hydrogen bonds occur. C-H?O interactions also occur, resulting in a cyclic hydrogen-bonded synthon R(2) (1)(6). The acr mol-ecules and the btc mol-ecules also form slipped or offset ?-? stacking inter-actions [centroid-centroid distances of 3.5212?(17)?Å for btc rings and 3.703?(2) and 3.731?(2)?Å for acr rings]. Together these inter-actions lead to a three-dimensional network.

| S-EPMC3050414 | biostudies-literature

Benzene-1,3,5-tricarb-oxy-lic acid-5-(4-pyrid-yl)pyrimidine (1/1).

Project description:In the pyrimidine mol-ecule of the title compound, C(9)H(7)N(3)·C(9)H(6)O(6), the pyridine ring is oriented at 33.26?(11)° with respect to the pyrimidine ring. In the benzene-1,3,5-tricarb-oxy-lic acid mol-ecule, the three carb-oxy groups are twisted by 7.92?(9), 8.68?(10) and 17.07?(10)° relative to the benzene ring. Classical O-H?N and O-H?O hydrogen bonds and weak C-H?O and C-H?N hydrogen bonds occur in the crystal structure.

| S-EPMC3254286 | biostudies-literature

1,10-Bis(4-nitro-phen-oxy)deca-ne.

Project description:The title compound, C(22)H(28)N(2)O(6), crystallizes with four half-mol-ecules in the asymmetric unit: each mol-ecule is located about a crystallographic inversion centre. The central methyl-ene groups of two mol-ecules are disordered over two sets of equally occupied sites. The crystal packing is characterized by sheets of mol-ecules parallel to (14).

| S-EPMC2983734 | biostudies-literature

Benzene-1,3,5-tricarb-oxy-lic acid-5-(pyridin-1-ium-3-yl)-5H-1,2,3,4-tetra-zol-5-ide (1/1).

Project description:The asymmetric unit of the title compound, C(6)H(5)N(5)·C(9)H(6)O(6), comprises a full mol-ecule each of neutral trimesic acid (tma) and zwitterionic 5-(pyridin-1-ium-3-yl)-5H-1,2,3,4-tetra-zol-5-ide (ptz). The components are linked into a two-dimensional layer by a combination of O-H?O, O-H?N, N-H?O and N-H?N hydrogen bonds parallel to the (10[Formula: see text]) plane. Layers comprising alternating rows of tma and ptz are linked into a three-dimensional network by C-H?O and ?-? inter-actions between tma and tetra-zolate rings [centroid-centroid distance = 3.763?(2)?Å], and between pyridinium and tetra-zolate rings [centroid-centroid distance = 3.745?(2)?Å].

| S-EPMC3151784 | biostudies-literature

2-[3-(1H-Benzimidazol-2-yl)prop-yl]-1H-benzimidazol-3-ium 3,5-dicarb-oxy-benzoate-benzene-1,3,5-tricarb-oxy-lic acid-water (1/1/1).

Project description:The title compound, C(17)H(17)N(4) (+)·C(9)H(5)O(6) (-)·C(9)H(6)O(6)·H(2)O, contains a protonated 2,2'-(1,3-propanedi-yl)bis-(1H-benzimidazole) cation, a deprotonated benzene-1,3,5-tricarb-oxy-lic acid anion, a neutral benzene-1,3,5-tricarb-oxy-lic acid mol-ecule and a water mol-ecule, which are linked together through N-H?O, O-H?O and weak C-H?O hydrogen bonds into almost double sheets parallel to (4). These hydrogen-bonded sheets are packed in the crystal with the formation of centrosymmetric voids of 25.5?Å(3), which are filled by the water mol-ecules.

| S-EPMC3009361 | biostudies-literature

1,10-Bis[2-(prop-1-en-yl)phen-oxy]deca-ne.

Project description:The complete molecule of the title compound, C(28)H(38)O(2), is generated by a crystallographic centre of symmetry. The molecular conformation displays an intra-molecular C-H⋯π inter-action.

| S-EPMC3274965 | biostudies-literature

Benzene-1,3,5-tri-carb-oxy-lic acid-pyridinium-2-olate (1/3).

Project description:The asymmetric unit of the title compound, C9H6O6·3C5H5NO, contains one benzene-1,3,5-tri-carb-oxy-lic acid mol-ecule (BTA) and three pyridin-2-ol mol-ecules each present in the zwitterion form. In the crystal, these entities are linked through O-H⋯O(-) and N(+)-H⋯O(-) hydrogen bonds, forming sheets parallel to (10-1). These layers contain macrocyclic rings of composition [BTA]2[pyol]6 and with graph-set notation R (6) 8(44), which are stacked along c through π-π inter-actions [inter-centroid distances = 3.536 (2)-3.948 (3) Å]. They are inter-connected by N(+)-H⋯O(-) hydrogen-bonded chains of pyridin-2-ol mol-ecules running parallel to c, forming a three-dimensional network. There are also C-H⋯O hydrogen bonds present which reinforce the three-dimensional structure.

| S-EPMC3998530 | biostudies-literature

Crystal structure of benzene-1,3,5-tri-carb-oxy-lic acid-4-pyridone (1/3).

Project description:Slow co-crystallization of a solution of benzene-1,3,5-tri-carb-oxy-lic acid with a large excess of 4-hy-droxy-pyridine produces an inter-penetrating, three-dimensional, hydrogen-bonded framework consisting of three 4-pyridone and one benzene-1,3,5-tri-carb-oxy-lic acid mol-ecules, C9H6O6·3C5H5NO. This structure represents an ortho-rhom-bic polymorph of the previously reported C-centered, monoclinic structure [Campos-Gaxiola et al. (2014 ▸). Acta Cryst. E70, o453-o454].

| S-EPMC4644998 | biostudies-literature

1-{[4'-(1H-1,2,4-Triazol-2-ium-1-ylmeth-yl)biphenyl-4-yl]meth-yl}-1H-1,2,4-triazol-2-ium bis-(3-carb-oxy-5-iodo-benzoate)-5-iodo-benzene-3,5-dicarb-oxy-lic acid-water (1/2/2).

Project description:The neutral carb-oxy-lic acid mol-ecule and the carboxyl-ate anion in the title compound, C(18)H(18)N(6) (2+)·2C(8)H(4)IO(4) (-)·2C(8)H(5)IO(4)·2H(2)O, are both nearly planar (r.m.s. deviations = 0.034 and 0.045?Å, respectively). In the cation, the mid-point of the C-C bond linking the two benzene rings lies on a center of inversion, and the triazole ring is approximately perpendicular to the adjacent benzene ring [dihedral angle = 83.2?(3)°]. In the crystal, the cations, anions, carb-oxy-lic acid and lattice water mol-ecules are linked by N-H?O, O-H?N and O-H?O hydrogen bonds, generating a ribbon running along [1-10]. The crystal studied was a non-merohedral twin with the components in a 51.2?(1):48.8?(1) ratio.

| S-EPMC3344494 | biostudies-literature

Crystal structure of a binuclear nickel(II) complex constructed of 1H-imidazo[4,5-f][1,10]phenanthroline and doubly deprotonated benzene-1,3,5-tri-carb-oxy-lic acid.

Project description:The title complex, [Ni2(C9H4O6)2(C13H8N4)2(H2O)4]·2H2O, bis-(μ-5-carb-oxy-benzene-1,3-di-carboxyl-ato-κ(2) O (1):O (1'))bis-[di-aqua(1H-imidazo[4,5-f][1,10]phenanthroline-κ(2) N (7),N (8))nickel(II)] di-hydrate, was obtained under solvothermal conditions by the reaction of benzene-1,3,5-tricarboxylic acid (H3BTC) with Ni(NO3)2 in the presence of 1H-imidazo[4,5-f][1,10]phenanthroline (IP). The crystal has triclinic (P-1) symmetry with a centrosymmetric binuclear nickel(II) cluster. The Ni(II) atom is coordinated by two N atoms from a chelating 1H-imidazo[4,5-f][1,10]phenanthroline ligand, two carboxyl-ate O atoms from two 5-carb-oxy-benzene-1,3-di-carboxyl-ate ligands and two water mol-ecules in a slightly distorted octa-hedral geometry. Two carboxyl-ate groups bridge two Ni(II) cations, forming the binuclear complex. Extensive N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonding is present in the crystal structure, forming a three-dimensional supermolecular framework. Weak π-π stacking is observed between parallel HBTC(2-) and IP ring systems, the face-to-face separation being 3.695 (2) Å.

| S-EPMC4438790 | 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