Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Dibenzyl 3,3',4,4'-tetra-methyl-5,5'-(ethynedi-yl)bis-(pyrrole-2-carboxyl-ate).

ABSTRACT: The title mol-ecule, C(30)H(28)N(2)O(4), has crystallographic twofold rotation symmetry, with the pyrrole planes forming a dihedral angle of 40.49?(4)°. The pyrrole N-H donor and adjacent ester carbonyl acceptor form R(2) (2)(10) hydrogen-bonded rings about inversion centers, leading to chains of hydrogen-bonded mol-ecules along [001].

SUBMITTER: Tanui HK

PROVIDER: S-EPMC2915032 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Dibenzyl 3,3',4,4'-tetra-methyl-5,5'-(ethynedi-yl)bis-(pyrrole-2-carboxyl-ate).

Tanui Hillary K HK Fronczek Frank R FR Vicente M Graça H MG

Acta crystallographica. Section E, Structure reports online 20071206 Pt 1

The title mol-ecule, C(30)H(28)N(2)O(4), has crystallographic twofold rotation symmetry, with the pyrrole planes forming a dihedral angle of 40.49 (4)°. The pyrrole N-H donor and adjacent ester carbonyl acceptor form R(2) (2)(10) hydrogen-bonded rings about inversion centers, leading to chains of hydrogen-bonded mol-ecules along [001]. ...[more]

PMID: 21200952

Similar Datasets

4,4',5,5'-Tetra-phenyl-3,3'-[methyl-idene-bis(sulfanedi-yl)]bis-(4H-1,2,4-triazole).

Project description:The asymmetric unit of the title compound, C(29)H(22)N(6)S(2), contains one half-mol-ecule situated on a twofold rotational axis. The two triazole rings form a dihedral angle of 27.6?(2)°. In the crystal, weak inter-molecular C-H?N hydrogen bonds link the mol-ecules into ribbons extending along [001].

| S-EPMC3009284 | biostudies-literature

Crystal structures of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole and 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole.

Project description:The mol-ecular structure of 5,5'-bis(-hydroxy-methyl)-3,3'-biisoxazole, C8H8N2O4 (1), is composed of two trans planar isoxazole rings [r.m.s deviation = 0.006?(1)?Å], each connected with a methyl hydroxyl group. Similarly, the structure of 4,4',5,5'-tetrakis-(hydroxy-methyl)-3,3'-biisoxazole, C10H12N2O6 (2), is composed of two planar isoxazole rings [r.m.s. deviation = 0.002?(1)?Å], but with four hydroxymethyl groups as substituents. Both mol-ecules sit on a center of inversion, thus Z' = 0.5. The crystal structures are stabilized by networks of O-H?N [for (1)] and O-H?O hydrogen-bonding inter-actions [for (2)], giving rise to corrugated supra-molecular planes. The isoxazole rings are packed in a slip-stacked fashion, with centroid-to-centroid distances of 4.0652?(1)?Å for (1) (along the b-axis direction) and of 4.5379 (Å) for (2) (along the a-axis direction).

| S-EPMC5956336 | biostudies-literature

2,2',4,4',6,6'-Hexamethyl-biphenyl-3,3',5,5'-tetra-yltetra-methyl-ene tetra-acetate.

Project description:The title compound, C(30)H(38)O(8), possess C(i) symmetry, with the inversion center situated at the center of the bridging C-C bond. In the crystal structure, mol-ecules are held together by C-H?O inter-actions.

| S-EPMC2969695 | biostudies-literature

Biphenyl-4,4'-diyl bis-(2,2,5,5-tetra-methyl-1-oxyl-3-pyrroline-3-carboxyl-ate).

Project description:In the title compound, C(30)H(34)N(2)O(6), the complete molecule is generated by a crystallographic 2/m symmetry operation. The 1-oxyl-3-pyrroline-3-carboxyl-ate group lies on a mirror plane. The dihedral angle between the ring planes of the biphenyl fragment is constrained by symmetry to be zero, resulting in rather short intramolecular H?H contact distances of 2.02?Å. In the crystal, molecules are connected along the a-axis direction by very weak intermolecular methyl-phenyl C-H?? interactions. The C-H bond is not directed to the center of the benzene ring, but mainly to one C atom [C-H?C(x?-?1, y, z): H?C = 2.91?Å and C-H?C = 143°].

| S-EPMC2977196 | biostudies-literature

7,7'-(3,3'-Dibenzyl-3H,3'H-4,4'-bi-1,2,3-triazole-5,5'-di-yl)bis-(4-methyl-2H-chromen-2-one).

Project description:The title compound, a bis-5,5'-triazole, C(38)H(28)N(6)O(4), was observed as a side-product from the Sharpless-Meldal click reaction of the corresponding coumarin alkyne and benzyl-azide. Although the compound was present as a minor component, it crystallized in preference to the major product. The two triazole rings are almost orthogonal to each other [dihedral angle = 83.8?(1)°]. However the 4 and 4' coumarin systems are close to coplanar with their respective triazole rings [23.6?(1) and 15.1?(1)°]. Each of the benzene rings packs approximately face-to-face with the opposing coumarin ring systems, with inter-planar angles of 7.7?(1) and 25.3?(1)° and distances of 3.567?(2) and 3.929?(2)?Å between the respective centroids of the opposing rings.

| S-EPMC2959342 | biostudies-literature

Di-μ-chlorido-bis-[dichlorido(3,3',5,5'-tetra-methyl-4,4'-bipyrazol-1-ium-κN)copper(II)] dihydrate.

Project description:The structure of the centrosymmetric title compound, [Cu(2)Cl(6)(C(10)H(15)N(4))(2)]·2H(2)O, consists of a dimeric [{(HMe(4)bpz)CuCl(3)}(2)] unit (HMe(4)bpz is 3,3',5,5'-tetra-methyl-4,4'-bipyrazol-1-ium) with two solvent water molecules. Each [HMe(4)bpz](+) cation is bonded to a CuCl(3) unit through a Cu-N dative bond, effectively making square-planar geometry at the Cu atom. Two of these units then undergo a face-to-face dimerization so that the Cu atoms have a Jahn-Teller distorted square-pyramidal geometry with three chlorides and an N atom in the basal plane and one chloride weakly bound in the apical position. Several N-H⋯Cl, O-H⋯Cl and N-H⋯O hydrogen bonds form a three-dimensional network.

| S-EPMC2961969 | biostudies-literature

Diammonium 1,1',3,3'-tetra-methyl-2,2',4,4',6,6'-hexa-oxoperhydro-5,5'-bipyrimidine-5,5'-diide monohydrate.

Project description:In the title hydrated salt, 2NH(4) (+)·C(12)H(12)N(4)O(6) (2-)·H(2)O, the two hexa-hydro-pyrimidine rings in the dianion are inclined to one another at a dihedral angle of 62.76?(5)°. In the crystal structure, the anions and water mol-ecules are linked into sheets parallel to the bc plane by inter-molecular O-H?O hydrogen bonds and sustained by C-H?O contacts. The linking of the anions and water mol-ecules with the cations by N-H?O hydrogen bonds creates a three-dimensional extended network. The crystal structure is further stabilized by very weak C-H?? inter-actions.

| S-EPMC2971361 | biostudies-literature

Dibenzyl 3,3'-diethyl-4,4'-dimethyl-2,2'-methylenebis(pyrrole-5-carboxylate).

Project description:In the title compound, C(31)H(34)N(2)O(4), the two pyrrole rings are bent around the central methyl-ene C atom, making a dihedral angle of 64.83?(7)°. In the crystal, mol-ecules are linked into dimers via N-H?O=C hydrogen bonds. These dimers are packed through ??? inter-actions between neighboring pyrrole rings with a separation between the mean planes of symmetry-related pyrrole rings of 3.61?(2)?Å and a centroid-centroid distance of 4.33?Å. Parallel phenyl groups in neighboring dimers also exhibit efficient ??? inter-actions, characterized by an inter-plane separation of 3.378?(8)?Å and a centroid-centroid distance of 3.97?Å.

| S-EPMC2983617 | biostudies-literature

catena-Poly[[chloridocopper(II)]bis-(μ-3,3',5,5'-tetra-methyl-4,4'-methylene-dipyrazole)[chloridocopper(II)]-di-μ-chlorido].

Project description:In the title compound, [Cu(2)Cl(4)(C(11)H(16)N(4))](n), the Cu atom is coordinated by two N atoms of two 3,3',5,5'-tetra-methyl-4,4'-methyl-enedipyrazole (H(2)mbdpz) ligands, two bridging Cl atoms and one terminal Cl atom, forming a square-pyramidal geometry. The bridging Cl atoms and the bridging H(2)mbdpz ligands connect the Cu atoms to build up an extended one-dimensional chain. The chains are further connected through N-H⋯Cl hydrogen bonds to build up a two-dimensional layer in the (011) plane. An inversion centre lies between every pair of adjacent Cu atoms.

| S-EPMC2960916 | biostudies-literature

Dimethyl 3,3'-(phenyl-methyl-ene)bis-(1H-indole-2-carboxyl-ate).

Project description:In the title compound, C27H22N2O4, the two indole ring systems are approximately perpendicular to each other, with a dihedral angle of 84.5?(5)° between their planes; the benzene ring is twisted with respect to the two indole ring systems at angles of 78.5?(5) and 86.5?(3)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, weak C-H?O and C-H?N hydrogen bonds, and C-H?? inter-actions into a three-dimensional supra-molecular architecture.

| S-EPMC3790385 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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