Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5,10,10,15,20,20-Hexamethylcalix[4]pyrrole 5,15-diethyl diester.

ABSTRACT: In the title compound, C(32)H(40)N(4)O(4), the pyrrole rings and ester groups adopt a 1,3-alternate conformation in which the alternating pyrrole and ester units are in opposite directions. The structure displays N-H?O hydrogen bonding and exhibits disorder [site occupancies of 0.81(2) and 0.71(2)] in the peripheral ethyl groups.

SUBMITTER: Aydogan A

PROVIDER: S-EPMC2971747 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5,10,10,15,20,20-Hexamethylcalix[4]pyrrole 5,15-diethyl diester.

Aydogan Abdullah A Akar Ahmet A

Acta crystallographica. Section E, Structure reports online 20091121 Pt 12

In the title compound, C(32)H(40)N(4)O(4), the pyrrole rings and ester groups adopt a 1,3-alternate conformation in which the alternating pyrrole and ester units are in opposite directions. The structure displays N-H⋯O hydrogen bonding and exhibits disorder [site occupancies of 0.81(2) and 0.71(2)] in the peripheral ethyl groups. ...[more]

PMID: 21578875

Similar Datasets

Dimethyl 3,5-diethyl-1H-pyrrole-2,4-dicarboxyl-ate.

Project description:The title pyrrole derivative, C(12)H(17)NO(4), consists of a pyrrole ring with two diagonally attached meth-oxy-carbonyl groups and two diagonally attached ethyl groups. The two carbonyl groups are approximately in the same plane as the pyrrole ring, making dihedral angles of 3.50?(19) and 6.70?(19)°. In the crystal, adjacent mol-ecules are assembled into dimers in a head-to-head mode by pairs of inter-molecular N-H?O hydrogen bonds.

| S-EPMC3213539 | 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

Diethyl 5,5'-thio-bis[2-amino-4-(4-fluoro-phen-yl)-1-phenyl-1H-pyrrole-3-carboxyl-ate].

Project description:In the title compound, C(38)H(32)F(2)N(4)O(4)S, the ethyl chain of the ethoxy-carbonyl group displays rotational disorder with site occupancy factors ca 0.6 and 0.4. The S atom lies on a twofold rotation axis. There are both inter- and intra-molecular hydrogen bonds in the crystal structure. An intra-molecular N-H⋯O hydrogen bond forms a six-membered ring, while an inter-molecular N-H⋯F hydrogen bond results in a chain.

| S-EPMC2914983 | biostudies-literature

The commercially available STAT3 inhibitor 5,15-diphenylporphyrin (5,15-DPP) does not directly interact with STAT3 core residues 127-722.

Project description:ObjectiveTarget specific small molecule inhibitors has driven signaling pathway discovery and are used as common positive controls in drug discovery screens. During a biophysical screen, using surface plasmon resonance spectroscopy, of a novel small molecule library for the Signal Transducer and Activator of Transcription 3 Src Homology 2 (STAT3-SH2) low molecular weight interactors we evaluated commercial inhibitors S3I-201 and 5,15-diphenylporphyrin (5, 15-DPP) as positive controls.ResultsHere, we show using surface plasmon resonance spectroscopy that a common STAT3-SH2 inhibitor, 5,15-diphenylporphyrin (5, 15-DPP), does not bind STAT3 core amino acid residues 127 to 722 relative to another commercially available SH2 inhibitor, S3I-201. This finding should provide caution in data interpretation when using 5,15-DPP in in vitro and in vivo laboratory investigations.

| S-EPMC7372768 | biostudies-literature

5,15-Bis(4-pentyl-oxyphen-yl)porphyrin.

Project description:In the title compound, C42H42N4O2, the complete molecule is generated by a crystallographic inversion centre. The porphyrin system exhibits a near planar macrocycle conformation with an average deviation from the least-squares plane of the 24 macrocycle atoms of 0.037 (5) Å. The phenyl ipso C atoms are positioned above and below the porphyrin plane by 0.35 (1) Å and the macrocycle shows evidence of in-plane rectangular elongation with N⋯N separations of 3.032 (5) and 2.803 (5) Å. Two intramolecular N-H⋯N hydrogen bonds occur.

| S-EPMC3772480 | biostudies-literature

Crystal structure of 5,15-dihexyl-5,15-di-hydro-benzo[2,1-<i>b</i>:4,3-<i>c</i>']dicarbazole hexane 0.375-solvate.

Project description:The title compound, C38H40N2·0.375C6H14, crystallizes in the monoclinic space group P21/c and has a host-guest structure with the helicene molecules forming a porous structure and mol-ecules of hexane inserted into the holes. The dihedral angles between the two carbazole sections of the right- and left-handed helicenes are 27.44 (3) and 25.63 (3)°, respectively. There are no classical π-π inter-actions or hydrogen-bonding inter-actions present between adjacent mol-ecules in the crystal structure. The hexane solvent mol-ecule shows positional disorder.

| S-EPMC6218895 | biostudies-literature

Synthesis of novel 5-alkyl/aryl/heteroaryl substituted diethyl 3,4-dihydro-2H-pyrrole-4,4-dicarboxylates by aziridine ring expansion of 2-[(aziridin-1-yl)-1-alkyl/aryl/heteroaryl-methylene]malonic acid diethyl esters.

Project description:A novel synthetic methodology has been developed for the synthesis of diethyl 5-alkyl/aryl/heteroaryl substituted 3,4-dihydro-2H-pyrrole-4,4-dicarboxylates (also called 2-substituted pyrroline-4,5-dihydro-3,3-dicarboxylic acid diethyl esters) by iodide ion induced ring expansion of 2-[(aziridin-1-yl)-1-alkyl/aryl/heteroaryl-methylene]malonic acid diethyl esters in very good to excellent yields under mild reaction conditions. The electronic and steric impact of the substituents on the kinetics of ring expansion of N-vinyl aziridines to pyrrolines has been studied. Various diversely substituted novel pyrroline derivatives have been synthesized by this methodology and the products can be used as key intermediates in the synthesis of substituted pyrrolines, pyrroles and pyrrolidines.

| S-EPMC3135249 | biostudies-literature

Catalytic zinc complexes for phosphate diester hydrolysis.

Project description:Creating efficient artificial catalysts that can compete with biocatalysis has been an enduring challenge which has yet to be met. Reported herein is the synthesis and characterization of a series of zinc complexes designed to catalyze the hydrolysis of phosphate diesters. By introducing a hydrated aldehyde into the ligand we achieve turnover for DNA-like substrates which, combined with ligand methylation, increases reactivity by two orders of magnitude. In contrast to current orthodoxy and mechanistic explanations, we propose a mechanism where the nucleophile is not coordinated to the metal ion, but involves a tautomer with a more effective Lewis acid and more reactive nucleophile. This data suggests a new strategy for creating more efficient metal ion based catalysts, and highlights a possible mode of action for metalloenzymes.

| S-EPMC4140542 | biostudies-literature

[5,15-Bis(2-methyl-prop-yl)porphyrinato]nickel(II).

Project description:The title compound, [Ni(C(28)H(28)N(4))], crystallizes with two independent mol-ecules in the unit cell, one of which is located on an inversion center. Both macrocycles exhibit a planar conformation with average deviation from the least-squares-plane of the 24 macrocycle atoms of Δ24 = 0.043 Å for the first mol-ecule and 0.026 Å for the mol-ecule located on an inversion center. The average Ni-N bond lengths are 1.955 (2) and 1.956 (2) Å in the two mol-ecules. The mol-ecules form π-π dimers of inter-mediary strength with a mean plane separation of 3.36 (2) Å.

| S-EPMC3435609 | biostudies-literature

Zebrafish embryo response to Diethyl maleate

Project description:We have employed the Zebrafish gene expression microarray (MZH_Zebrafish_16k_v1.0) as a discovery platform to analyze the trancriptome of 108hpf (hours post fertilization) embryos exposed from the 96hpf to 108hpf to 100µM of diethylmaleate (DEM).

2011-09-24 | GSE32267 | GEO

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