Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of tetra-kis-(1-oxidopyridin-2-yl)methane methanol tetra-solvate.

ABSTRACT: The asymmetric unit of the title compound, C21H16N4O4·4CH3OH, consists of a quarter mol-ecule of tetra-kis-(1-oxidopyridin-2-yl)methane and one methanol solvent mol-ecule. In the crystal, the pyridine N-oxide derivative is located about a fourfold rotoinversion axis and exhibits S 4 symmetry along the c axis. An inter-molecular O-H?O hydrogen bond is observed between the O atom of the pyridine N-oxide and the OH group of the methanol. An inter-molecular C-H?O bond is also observed between adjacent pyridine N-oxide rings.

SUBMITTER: Matsumoto K

PROVIDER: S-EPMC4647381 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of tetra-kis-(1-oxidopyridin-2-yl)methane methanol tetra-solvate.

Matsumoto Kouzou K Kawashita Kazuaki K Kannami Masaki M Oda Masaji M

Acta crystallographica. Section E, Crystallographic communications 20150912 Pt 10

The asymmetric unit of the title compound, C21H16N4O4·4CH3OH, consists of a quarter mol-ecule of tetra-kis-(1-oxidopyridin-2-yl)methane and one methanol solvent mol-ecule. In the crystal, the pyridine N-oxide derivative is located about a fourfold rotoinversion axis and exhibits S 4 symmetry along the c axis. An inter-molecular O-H⋯O hydrogen bond is observed between the O atom of the pyridine N-oxide and the OH group of the methanol. An inter-molecular C-H⋯O bond is also observed between adjace ...[more]

PMID: 26594459

Similar Datasets

Crystal structure of 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate.

Project description:The structure of the title co-crystal, C24H16N6·4.75H2O2, consists of a 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine coformer and hydrogen peroxide solvent mol-ecules in an overall ratio of 1:4.75. Three of the six H2O2 mol-ecules modelled in the structure were found to be cross-orientationally disordered over two positions with occupancy ratios 0.846?(9):0.154?(9), 0.75?(2):0.25?(2), and 0.891?(9):0.109?(9). In the crystal, all of the peroxide mol-ecules are linked into hydrogen-bonded chains that propagate parallel to the a axis. These chains are further linked by O-H?N hydrogen bonds to the pyridine groups of the main mol-ecule.

| S-EPMC5683516 | biostudies-literature

[5,10,15,20-Tetra-kis(4-tol-yl)porphyrin]zinc(II) dichloro-methane solvate.

Project description:In the title complex, [Zn(C(48)H(36)N(4))]·CH(2)Cl(2), the Zn(II) atom lies on an inversion center and the dichloro-methane solvent mol-ecule is disordered around an inversion center. The tolyl substituents are twisted compared to the central aromatic ring system of the porphyrin, similar to what is seen in previously published structures of this molecule [Dastidar & Goldberg (1996 ▶). Acta Cryst. C52, 1976-1980]. The dihedral angles between the mean planes of the tolyl rings and the central ring are 66.98 (6) and 60.40 (6)°.

| S-EPMC3006952 | biostudies-literature

Crystal structure of a second polymorph of tetra-kis-(pyridin-2-yl)methane.

Project description:A second polymorph of the title compound, C21H16N4, is reported. The original polymorph was solved by our group [Matsumoto et al. (2003 ?). Tetra-hedron Lett. 44, 2861-2864] in the monoclinic space group C2/c and refined to R = 0.050. Now the crystal structure of a tetra-gonal polymorph (space group P-421 c) has been solved and refined to R = 0.036. In the crystal, there are no strong inter-molecular inter-actions. Reflecting the high symmetry of the mol-ecular structure, the asymmetric unit is a quarter of the mol-ecule, and the mol-ecule exhibits S4 symmetry along the c axis in the crystal.

| S-EPMC4257413 | biostudies-literature

Tetra-kis{μ(3)-2-[(2-hy-droxy-eth-yl)amino]-ethano-lato}tetra-kis-[chloridonickel(II)] methanol solvate.

Project description:The complex mol-ecule of the title compound, [Ni(4)(C(4)H(10)NO(2))(4)Cl(4)]·CH(3)OH, consists of a cubane-like {Ni(4)O(4)} core in which each nickel(II) atom is six-coordinated in a distorted octa-hedral geometry by one N and four O atoms of three mono-deprotonated diethano-lamine ligands and by a chloride anion. The mol-ecular conformation is stabilized by intra-molecular O-H⋯Cl bonds. In the crystal structure, complex mol-ecules and methanol solvent mol-ecules are linked into a three-dimensional network by N-H⋯Cl, N-H⋯O and O-H⋯Cl hydrogen-bonding inter-actions.

| S-EPMC3007071 | biostudies-literature

Crystal structure of a tetra-kis-substituted pyrazine compound: 2,3,5,6-tetra-kis-(bromo-meth-yl)pyrazine.

Project description:The title compound, C8H8Br4N2, crystallizes in the enanti-omorphic-defining space group P41212 and has a refined Flack x parameter of 0.04?(4). In the asymmetric unit, there are two half-mol-ecules; the whole mol-ecules (A and B) are generated by twofold rotation symmetry. In mol-ecule A, the twofold axis is normal to the pyrazine ring passing through the centre of the ring, while in mol-ecule B, the twofold rotation axis lies in the plane of the pyrazine ring bis-ecting the C-C aromatic bonds. The two mol-ecules are pseudo-mirror images of one another, and the best fit of the two mol-ecules was obtained for inverted mol-ecule B on mol-ecule A, with an r.m.s. deviation of 0.1048?Å and a maximum deviation of any two equivalent atoms of 0.2246?Å. In the crystal, the A mol-ecules are linked by weak C-H?Br hydrogen bonds and Br?Br inter-actions [3.524?(3)?Å], forming a three-dimensional framework. The B mol-ecules are also linked by weak C-H?Br hydrogen bonds and Br?Br inter-actions [3.548?(3)?Å], forming a three-dimensional network that inter-penetrates the network of A mol-ecules.

| S-EPMC4158553 | biostudies-literature

Bis[tetra-kis-(pyridin-2-yl)methane-κ(3) N,N',N'']cobalt(II) tetra-kis-(thio-cyanato-κN)cobaltate(II) methanol monosolvate.

Project description:The title complex, [Co(C21H16N4)2][Co(NCS)4]·CH3OH, consists of one [Co{C(py)4}2](2+) complex cation [C(py)4 = tetra-kis-(pyridin-2-yl)methane], one [Co(NCS)4](2-) complex anion and a methanol solvent mol-ecule. In the cation, the Co(II) atom is coordinated by six N atoms of two C(py)4 ligands in a distorted octa-hedral geometry. In the anion, the Co(II) atom is coordinated by the N atoms of four NCS(-) ligands in a distorted tetra-hedral geometry. The methanol mol-ecule is disordered and was modelled over three orientations (occupancies 0.8:0.1:0.1). There are two weak hydrogen-bond-like inter-actions between the methanol solvent mol-ecule and NCS(-) ligands of the anion [O⋯S = 3.283 (3) and 3.170 (2) Å].

| S-EPMC3998407 | biostudies-literature

Crystal structure of 2,3,5,6-tetra-kis[(methyl-sulfan-yl)meth-yl]pyrazine.

Project description:The title compound, C12H20N2S4, synthesized by the reaction of 2,3,5,6-tetra-kis-(bromo-meth-yl)pyrazine with sodium methane-thiol-ate, crystallizes with a half -mol-ecule in the asymmetric unit. The whole mol-ecule is generated by inversion symmetry; the inversion centre being located in the centre of the pyrazine ring. The mol-ecule has an S-shaped conformation with two (methyl-sulfan-yl)methyl substituent arms directed above the plane of the pyrazine ring and two below. The C(H3)-S-C(H2)-C(aromatic) torsion angles are 70.47 (18) and -67.65 (17)°, respectively. In the crystal, mol-ecules are linked via weak C-H⋯S hydrogen bonds, forming chains along [001] and enclosing R 2 (2)(12) ring motifs. The chains are linked by further weak C-H⋯S hydrogen bonds, forming sheets lying parallel to (101).

| S-EPMC4186201 | biostudies-literature

Crystal structure of tetra-kis-(tetra-hydro-furan-κO)bis-(tri-fluoro-methane-sulfonato-κO)iron(II).

Project description:The title compound, [Fe(CF3SO3)2(C4H8O)4], is octa-hedral with two tri-fluoro-methane-sulfonate ligands in trans positions and four tetra-hydro-furane mol-ecules in the equatorial plane. By the conformation of the ligands the complex is chiral in the crystal packing. The compound crystallizes in the Sohncke space group P212121 and is enanti-omerically pure. The packing of the mol-ecules is determined by weak C-H⋯O hydrogen bonds. The crystal studied was refined as a two-component inversion twin.

| S-EPMC6775732 | biostudies-literature

Crystal structure of an unknown solvate of (piperazine-κN){5,10,15,20-tetra-kis-[4-(benzo-yloxy)phen-yl]porphyrinato-κ(4) N}zinc.

Project description:The title compound, [Zn(C72H44N4O8)(C4H10N2)] or [Zn(TPBP)(pipz] (where TPBP and pipz are 5,10,15,20-tetra-kis-[4-(benzo-yloxy)phen-yl]porphyrinato and piperazine ligands respectively), features a distorted square-pyramidal coordin-ation geometry about the central Zn(II) atom. This central atom is chelated by the four N atoms of the porphyrinate anion and further coordinated by a nitro-gen atom of the piperazine axial ligand, which adopts a chair confirmation. The average Zn-N(pyrrole) bond length is 2.078 (7) Å and the Zn- N(pipz) bond length is 2.1274 (19) Å. The zinc cation is displaced by 0.4365 (4) Å from the N4C20 mean plane of the porphyrinate anion toward the piperazine axial ligand. This porphyrinate macrocycle exhibits major saddle and moderate ruffling deformations. In the crystal, the supra-molecular structure is made by parallel pairs of layers along (100), with an inter-layer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å. A region of electron density was treated with the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] procedure in PLATON following unsuccessful attempts to model it as being part of disordered n-hexane solvent and water mol-ecules. The given chemical formula and other crystal data do not take into account these solvent mol-ecules.

| S-EPMC4992910 | biostudies-literature

Crystal structure of 2,3-dimeth-oxy-<i>meso</i>-tetra-kis(penta-fluoro-phen-yl)morpholino-chlorin methyl-ene chloride 0.44-solvate.

Project description:The title morpholino-chlorin, C46H16F20N4O3, was crystallized from hexa-ne/methyl-ene chloride as its 0.44 methyl-ene chloride solvate, C46H16F20N4O3·0.44CH2Cl2. The morpholino-chlorin was synthesized by stepwise oxygen insertion into a porphyrin using a 'breaking and mending strategy': NaIO4-induced diol cleavage of the corresponding 2,3-di-hydroxy-chlorin with in situ methanol-induced, acid-catalyzed intra-molecular ring closure of the inter-mediate secochlorins bis-aldehyde. Formally, one of the pyrrolic building blocks was thus replaced by a 2,3-di-meth-oxy-morpholine moiety. Like other morpholino-chlorins, the macrocycle of the title compound adopts a ruffled conformation, and the modulation of the porphyrinic π-system chromophore induces a red-shift of its optical spectrum compared to its corresponding chlorin analog. Packing in the crystal is governed by inter-actions involving the fluorine atoms of the penta-fluoro-phenyl substituents, dominated by C-H⋯F inter-actions, and augmented by short fluorine⋯fluorine contacts, C-F⋯π inter-actions, and one severely slipped π-stacking inter-action between two penta-fluoro-phenyl rings. The solvate methyl-ene chloride mol-ecule is disordered over two independent positions around an inversion center with occupancies of two × 0.241 (5) and two × 0.199 (4), for a total site occupancy of 88%.

| S-EPMC7405590 | 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