Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Catena-Poly[[(ethanol-?O)[3-(1-phenyl-1H-pyrazol-3-yl)benzoic acid-?O]lithium]-?-3-(1-phenyl-1H-pyrazol-3-yl)benzoato-?O:O'].

ABSTRACT: The asymmetric unit of the title polymeric compound, [Li(2)(C(16)H(11)N(2)O(2))(2)(C(16)H(12)N(2)O(2))(2)(CH(3)CH(2)OH)(2)](n), contains two Li(I) ions, two 3-(1-phenyl-1H-pyrazol-3-yl)benzoate ions, two 3-(1-phenyl-1H-pyrazol-3-yl)benzoic acid mol-ecules and two ethanol mol-ecules. In the crystal structure, each of the two Li(I) ions has a distorted tetra-hedral geometry, coordinated by two carboxyl-ate O atoms, one carboxyl O atom and one ethanol O atom. The carboxyl-ate group bridges the Li(I) ions, forming a one-dimensional polymeric chain along [100]. The crystal structure is further stabilized by O-H?O and C-H?N hydrogen bonding, and ?-? inter-actions with centroid-centroid distances in the range 3.6534?(13)-3.8374?(13)?Å.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2977228 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

catena-Poly[[(ethanol-κO)[3-(1-phenyl-1H-pyrazol-3-yl)benzoic acid-κO]lithium]-μ-3-(1-phenyl-1H-pyrazol-3-yl)benzoato-κO:O'].

Fun Hoong-Kun HK Balasubramani Kasthuri K Rai Sankappa S Shetty Prakash P Isloor Arun M AM

Acta crystallographica. Section E, Structure reports online 20090715 Pt 8

The asymmetric unit of the title polymeric compound, [Li(2)(C(16)H(11)N(2)O(2))(2)(C(16)H(12)N(2)O(2))(2)(CH(3)CH(2)OH)(2)](n), contains two Li(I) ions, two 3-(1-phenyl-1H-pyrazol-3-yl)benzoate ions, two 3-(1-phenyl-1H-pyrazol-3-yl)benzoic acid mol-ecules and two ethanol mol-ecules. In the crystal structure, each of the two Li(I) ions has a distorted tetra-hedral geometry, coordinated by two carboxyl-ate O atoms, one carboxyl O atom and one ethanol O atom. The carboxyl-ate group bridges the Li(I ...[more]

PMID: 21583374

Similar Datasets

4-[(5-Hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl-meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate.

Project description:The asymmetric unit of the title compound, C(27)H(24)N(4)O(2)·0.5C(2)H(6)O, comprises two crystallographically independent mol-ecules (A and B) with slightly different conformations, and one ethanol mol-ecule of crystallization. Intra-molecular C-H⋯O and O-H⋯O hydrogen bonds generate six- and eight-membered rings, producing S(6) and S(8) ring motifs, respectively. In mol-ecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11) and 0.458 (11). The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9) and 82.6 (2)/88.9 (2)° in mol-ecule A, and 80.81 (8) and 79.38 (8)° in mol-ecule B. In the crystal structure, mol-ecules form infinite one-dimensional chains in the (101) plane. The crystal structure is stabilized by inter-molecular O-H⋯N, N-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, weak C-H⋯π and π-π [centroid-centroid = 3.5496 (1) Å] inter-actions.

| S-EPMC2967978 | biostudies-literature

catena-Poly[[(acetato-?O)[4-(1H-pyrazol-3-yl)pyridine-?N]zinc]-?-acetato-?O:O'].

Project description:In the title compound, [Zn(CH(3)CO(2))(2)(C(8)H(7)N(3))](n), the Zn(II) atom is coordinated by one N atom from a 4-(1H-pyrazol-3-yl)pyridine ligand and three O atoms from two bridging and one terminal acetate ligands, forming a distorted tetra-hedral geometry. The bridging acetate ligands link the Zn atoms into a chain along [001]. N-H?O hydrogen bonds and ?-? inter-actions between the pyridine and pyrazole rings [centroid-centroid distance = 3.927?(3)?Å] connect the chains into a layer parallel to (011).

| S-EPMC3246942 | biostudies-literature

catena-Poly[[copper(II)-bis[?-bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide]] bis(perchlorate)].

Project description:In the title compound, {[Cu(C(10)H(14)N(4)Se)(2)](ClO(4))(2)}(n), the Cu(II) ion is located on a twofold rotation axis and has a tetra-gonally distorted square-planar geometry constituted by four N atoms. A pair of bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide (L) ligands bridges the copper centers into a polymeric chain extending along [001]. The perchlorate anions are involved in inter-molecular N-H?O hydrogen bonding, which links the chains into layers parallel to the bc plane.

| S-EPMC2971148 | biostudies-literature

catena-Poly[[aqua-(benzoato-κO,O')(benzoic acid-κO)calcium]-μ(3)-benzoato-κO:O,O':O'].

Project description:In title compound, [Ca(C(7)H(5)O(2))(2)(C(7)H(6)O(2))(H(2)O)](n), the eightfold-coordinated Ca(II) ion is bonded to four carboxyl-ate O atoms from two benzoate ions, an O atom from benzoic acid and a water O atom. One of the carboxyl-ate groups bridges adjacent Ca(2+) ions, forming a polymeric ribbon structure parallel to [010]. In the crystal, the benzoate anions and water mol-ecule inter-act by way of inter- and intra-molecular O-H⋯O hydrogen bonds.

| S-EPMC3089294 | biostudies-literature

catena-Poly[[silver(I)-?-bis-{2-[(E)-phenyl-diazen-yl]-1H-imidazol-1-yl}methane] trifluoro-methane-sulfonate].

Project description:The title compound, {[Ag(C(19)H(16)N(8))](CF(3)SO(3))}(n), is a coordin-ation polymer with cationic chain motif. The Ag(+) cation is coordinated by two unsubstituted imidazolyl N atoms of two independent 2-paBIM ligands [2-paBIM is bis-{2-[(E)-phenyl-diazen-yl]-1H-imidazol-1-yl}methane]. The shortest Ag?Ag separation in a cationic chain is 8.841?(2)?Å and the dihedral angle between two 2-phenyl-diazenyl-imidazole planes in the same ligand is 74.7?(3)°. Weak C-H?O interactions are seen in the crystal.

| S-EPMC3201363 | biostudies-literature

2-[5-(2-Fluoro-phen-yl)-3-isobutyl-1H-pyrazol-1-yl]benzoic acid.

Project description:In the title compound, C(20)H(19)FN(2)O(2), the dihedral angle between the aromatic rings is 62.1 (1)°, and those between the pyrazole ring and the fluoro-benzene and benzoic acid rings are 52.1 (1) and 53.1 (1)°, respectively. In the crystal, mol-ecules are linked into [010] C(7) chains by O-H⋯N hydrogen bonds.

| S-EPMC3569238 | biostudies-literature

catena-Poly[[aqua-(4-ethyl-benzoic acid-κO)lanthanum(III)]-tri-μ-4-ethyl-benzoato].

Project description:The reaction of lanthanum nitrate and 4-ethyl-benzoic acid (EBAH) in aqueous solution yielded the title polymer, [La(C(9)H(9)O(2))(3)(C(9)H(10)O(2))(H(2)O)](n). The asymmetric unit contains one La(III) atom, three 4-ethyl-benzoate (EBA) ligands, one neutral EBAH ligand and one coordinated water mol-ecule. Each La(III) ion is eight-coordinated by six O atoms from six bridging-bidentate EBA ligands, one O atom from a monodentate EBAH ligand and one water O atom in a distorted bicapped trigonal-prismatic geometry. The adjacent La(III) ions are linked by the carboxyl-ate groups of EBA ligands in a bridging-bidetate coordination mode, resulting in an infinite chain structure along the c axis. O-H⋯O hydrogen-bonding inter-actions involving the water mol-ecules, carboxyl-ate groups and carboxyl H atoms are formed within the one-dimensional polymer. One of the ethyl groups is disordered over two positions with occupancies of 0.717 (7) and 0.283 (7).

| S-EPMC2979983 | biostudies-literature

(E)-3-Phenyl-3-(3-phenyl-1H-1-pyrazol-yl)-2-propenal.

Project description:In the title compound C(18)H(14)N(2)O, the pendant rings make dihedral angles of 66.1 (1)° and 13.9 (1) with the central ring. In the crystal, two mol-ecules form a cyclic centrosymmetric R(2) (2)(22) dimer through pairs of C-H⋯O bonds. These dimers are further connected into zigzag chains extending along the b axis through C-H⋯π and C-H⋯O inter-actions.

| S-EPMC2983577 | biostudies-literature

4-[(4-Chloro-phen-yl)(5-hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the the title compound, C(27)H(23)ClN(4)O(2), the chloro-phenyl ring forms dihedral angles of 77.70 (9) and 86.65 (9)°, respectively, with the pyrazol-3-one and pyrazole rings. The phenyl rings attached to the pyrazole rings are twisted away from them [dihedral angles 33.80 (9) and 40.34 (10)°]. An intramolecular O-H⋯O hydrogen bond generates an S(8) ring motif. The mol-ecules are linked into chains running along the c axis by N-H⋯N hydrogen bonds, and the chains are cross-linked via C-H⋯O hydrogen bonds and C-H⋯π inter-actions involving the chloro-phenyl ring.

| S-EPMC2959842 | biostudies-literature

catena-Poly[[[aqua-copper(II)]-bis-[μ-bis-(3,5-dimethyl-1H-pyrazol-4-yl) selenide-κN:N]] dichloride monohydrate].

Project description:In the title compound, {[Cu(C(10)H(14)N(4)Se)(2)(H(2)O)]Cl(2)·H(2)O}(n), the Cu(II) ion, lying on a twofold rotation axis, has a square-pyramidal geometry constituted by four N atoms of pyrazolyl groups in the basal plane and an apical O atom of a water mol-ecule. A pair of bis-(3,5-dimethyl-1H-pyrazol-4-yl) selenide ligands bridge the Cu centers into a polymeric double-chain extending along [001]. The chloride anions are involved in inter-molecular N-H⋯Cl and O-H⋯Cl hydrogen bonds, which link the chains into a three-dimensional network.

| S-EPMC2983851 | 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