Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1-meth-oxy-2,2,2-tris-(pyrazol-1-yl)ethane.

ABSTRACT: The title compound, C12H14N6O, consists of three pyrazole rings bound via nitro-gen to the distal ethane carbon of meth-oxy ethane. The dihedral angles between the three pyrazole rings are 67.62 (14), 73.74 (14), and 78.92 (12)°. In the crystal, mol-ecules are linked by bifurcated C-H,H⋯N hydrogen bonds, forming double-stranded chains along [001]. The chains are linked via C-H⋯O hydrogen bonds, forming a three-dimensional framework structure. The crystal was refined as a perfect (0.5:0.5) inversion twin.

SUBMITTER: Lyubartseva G

PROVIDER: S-EPMC4186097 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2,2,2-Tris(pyrazol-1-yl)ethanol.

Project description:The title compound TPE, C(11)H(12)N(6)O, was prepared by slow evaporation from diethyl ether. In the crystal, there is a hydrogen bond between the alcohol H atom and an N in the pyrazole ring of a neighboring mol-ecule.

| S-EPMC3089311 | biostudies-literature

Bis[1-meth-oxy-2,2,2-tris-(pyrazol-1-yl-?N (2))ethane]-nickel(II) bis-(tri-fluoro-methane-sulfonate) dihydrate.

Project description:In the title salt, [Ni(C12H14N6O)2](CF3SO3)2·2H2O, the Ni(II) cation is located on an inversion centre and is coordinated by six N atoms from two tridentate 1-meth-oxy-2,2,2-tris-(pyrazol-1-yl)ethane ligands in a distorted octa-hedral geometry. The Ni-N distances range from 2.0594?(12) to 2.0664?(12)?Å, intra-ligand N-Ni-N angles range from 84.59?(5) to 86.06?(5)°, and adjacent inter-ligand N-Ni-N angles range between 93.94?(5) and 95.41?(5)°. In the crystal, inversion-related pyrazole rings are ?-? stacked, with an inter-planar spacing of 3.4494?(18)?Å, forming chains that propagate parallel to the a-axis direction. Inter-molecular O-H?O hydrogen bonds are present between water mol-ecules and tri-fluoro-methane-sulfonate anions.

| S-EPMC3790345 | biostudies-other

Bis[1-meth-oxy-2,2,2-tris-(pyrazol-1-yl-?N (2))ethane]-nickel(II) bis-(tri-fluoro-methane-sulfonate) methanol disolvate.

Project description:In the title salt, [Ni(C12H14N6O)2](CF3SO3)2·2CH3OH, the Ni(II) ion is coordinated by six N atoms from two tridentate 1-meth-oxy-2,2,2-tris-(pyrazol-1-yl)ethane ligands in a distorted octa-hedral geometry. The Ni(II) ion is situated on an inversion centre. The Ni-N distances range from 2.0589?(19) to 2.0757?(19)?Å, intra-ligand N-Ni-N angles range from 84.50?(8) to 85.15?(8)°, and adjacent inter-ligand N-Ni-N angles range between 94.85?(8) and 95.50?(8)°. In the crystal, O-H?O hydrogen bonds between methanol solvent mol-ecules and tri-fluoro-methane-sulfonate anions are observed.

| S-EPMC3790348 | biostudies-other

Crystal structure of 3-meth-oxy-2-[5-(naphthalen-1-yl)-4,5-di-hydro-1H-pyrazol-3-yl]phenol.

Project description:In the title compound, C20H18N2O2, the central pyrazoline ring has an envelope conformation with the atom substituted by the naphthalene ring as the flap. It bridges a benzene ring and a naphthalene ring system which are almost normal to one another, making a dihedral angle of 82.03?(6) °. There is an intra-molecular O-H?N hydrogen bond forming an S(6) ring motif. In the crystal, mol-ecules are linked by pairs of N-H?? inter-actions, forming inversion dimers. There are also C-H?? inter-actions present and the dimers are linked via C-H?O hydrogen bonds, forming ribbons propagating along the a-axis direction.

| S-EPMC4645021 | biostudies-literature

Crystal structure of ethyl 4-[(1H-pyrazol-1-yl)meth-yl]benzoate.

Project description:In the title mol-ecule, C13H14N2O2, the dihedral angle between the pyrazole and benzene ring mean planes is 76.06?(11)°, and the conformation of the ethyl side chain is anti [C-O-C-C = -175.4?(3)°]. In the crystal, the only directional inter-actions are very weak C-H ?? inter-actions involving both the pyrazole and benzene rings, leading to the formation of a three-dimensional network.

| S-EPMC4257449 | biostudies-literature

Crystal structure of 2,6-bis-[(1H-pyrazol-1-yl)meth-yl]pyridine.

Project description:In the title compound, C13H13N5, the planes of the pyrazolyl groups are nearly perpendicular to that of the central pyridine ring, making dihedral angles of 87.77?(8) and 85.73?(7)°. In the crystal, weak C-H?N hydrogen bonds link the mol-ecules into layers extending parallel to (10-1).

| S-EPMC4186076 | biostudies-literature

Crystal structure of 2-[bis(1H-pyrazol-1-yl)meth-yl]pyridine.

Project description:The title compound, C12H11N5, was synthesized as a potential tridentate ligand to make catalytic metal complexes. The dihedral angle between the pyrazolyl rings is 67.9 (1)°. The most prominent feature in the crystal packing are C-H⋯N hydrogen-bonding inter-actions that link the mol-ecules into a supra-molecular tape along the b-axis direction.

| S-EPMC4571400 | biostudies-literature

Crystal structure of 2-chloro-3-(di-meth-oxy-meth-yl)-6-meth-oxy-quinoline.

Project description:The title compound, C13H14ClNO3, crystallizes with Z' = 2 in the space group Pca21, but a search for possible additional crystallographic symmetry found none. However, the crystal structure exhibits pseudosymmetry as the two independent mol-ecules are related by an approximate but non-crystallographic inversion located close to (0.38, 0.26, 1/2) in the selected asymmetric unit, and the structure exhibits partial inversion twinning. The approximate inversion relationship between the two mol-ecules in the selected asymmetric unit is clearly shown by comparison of the relevant torsion angle in the two mol-ecules; the corresponding torsion angles have similar, although not identical magnitudes but with opposite signs. The mean planes of the quinoline rings in the two independent mol-ecules are almost parallel, with a dihedral angle of only 0.16?(3)° between them, and the mutual orientation of these rings permits significant ?-? stacking inter-actions between them [centroid-centroid distances = 3.7579?(15) and 3.7923?(15)?Å]. In addition, the bimolecular aggregates which are related by translation along [010] are linked by a further ?-? stacking inter-action [centroid-centroid distance = 3.7898?(15)?Å], so forming a ?-stacked chain running parallel to [010]. However, there are no C-H?N hydrogen bonds in the structure nor, despite the number of independent aromatic rings, are there any C-H?? hydrogen bonds; hence there are no direction-specific inter-actions between adjacent ?-stacked chains.

| S-EPMC4420130 | biostudies-literature

Crystal structure of {4-[10,15,20-tris-(4-meth-oxy-phen-yl)porphyrin-5-yl]benzyl 2-diazo-acetato}-zinc(II).

Project description:In the title compound, [Zn(C50H36N6O5)], the ZnII cation is chelated by four pyrrole N atoms of the porphyrinate anion and coordinated by a symmetry-generated keto O atom of the diazo-ester group in a distorted square-pyramidal geometry. The mean Zn-N(pyrrole) bond length is 2.058 Å and the Zn-O(diazo-ester) bond length is 2.179 (4) Å. The zinc cation is displaced by 0.2202 (13) Å from the N4C20 mean plane of the porphyrinate anion toward the O atom; the involvement of this atom leads to a [100] polymeric chain in the crystal.

| S-EPMC7001825 | biostudies-literature

Crystal structure of 2-meth-oxy-2-[(4-meth-oxy-phen-yl)sulfan-yl]-1-phenyl-ethanone.

Project description:In the title β-thio-carbonyl compound, C16H16O3S, the adjacent meth-oxy and carbonyl O atoms are synperiplanar [the O-C-C-O torsion angle is 19.8 (4)°] and are separated by 2.582 (3) Å. The dihedral angle between the rings is 40.11 (16)°, and the meth-oxy group is coplanar with the benzene ring to which it is connected [the C-C-O-C torsion angle is 179.1 (3)°]. The most notable feature of the crystal packing is the formation of methine and methyl C-H⋯O(carbon-yl) inter-actions that lead to a supra-molecular chain with a zigzag topology along the c axis. Chains pack with no specific inter-molecular inter-actions between them.

| S-EPMC4555440 | 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