Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 3,4-dimethyl-5-[(E)-(phenyl-imino)-meth-yl]-1H-pyrrole-2-carboxyl-ate.

ABSTRACT: In the title compound, C(16)H(18)N(2)O(2), the mol-ecule adopts an E conformation about the C=N double bond. The dihedral angle between the pyrrole and phenyl rings is 41.55?(8)°. In the crystal structure, pairs of inter-molecular N-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers. In the dimer, the two pyrrole rings are almost coplanar and the two phenyl rings are parallel to each other.

SUBMITTER: Wu WN

PROVIDER: S-EPMC3006869 | biostudies-other | 2010 Jun

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ethyl 3,4-dimethyl-5-[(E)-(phenyl-imino)-meth-yl]-1H-pyrrole-2-carboxyl-ate.

Wu Wei-Na WN Yang Lei L Li Xiao-Xia XX Qin Bao-Feng BF Wang Qiu-Fen QF

Acta crystallographica. Section E, Structure reports online 20100616 Pt 7

In the title compound, C(16)H(18)N(2)O(2), the mol-ecule adopts an E conformation about the C=N double bond. The dihedral angle between the pyrrole and phenyl rings is 41.55 (8)°. In the crystal structure, pairs of inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers. In the dimer, the two pyrrole rings are almost coplanar and the two phenyl rings are parallel to each other. ...[more]

PMID: 21587883

Similar Datasets

Ethyl 5-[(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)imino-meth-yl]-3,4-dimethyl-1H-pyrrole-2-carboxyl-ate.

Project description:In the title compound, C(21)H(24)N(4)O(3), the mol-ecule has an E configuration about the imine C=N double bond. Inter-molecular N-H?O hydrogen bonds assemble mol-ecules into centrosymmetric dimers.

| S-EPMC2977180 | biostudies-literature

Ethyl 3,4-dimethyl-1H-pyrrole-2-carboxyl-ate.

Project description:The non-H atoms of the title compound, C(9)H(13)NO(2), are almost coplanar (r.m.s. deviation = 0.0358 Å). Weak inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into zigzag chains along the b axis with graph-set motif C(5). The chains are further linked into a three-dimensional network by C-H⋯O hydrogen bonds and C-H⋯π inter-actions.

| S-EPMC3008020 | biostudies-literature

Ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxyl-ate.

Project description:The mol-ecule of the title compound, C(10)H(13)NO(3), is approximately planar (maximum deviation 0.1424?Å). In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?O hydrogen bonds, and the dimeric units are linked by non-classical C-H?O hydrogen bonds, forming a layered structure.

| S-EPMC2969404 | biostudies-literature

Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxyl-ate.

Project description:In the title compound, C(9)H(13)NO(2), there are two independent mol-ecules per asymmetric unit. The mol-ecules are very similar and almost planar, with the ethoxy-carbonyl group anti to the pyrrole N atom. The two independent mol-ecules are joined into dimeric units by strong hydrogen bonds between NH groups and carbonyl O atoms.

| S-EPMC2959273 | biostudies-literature

Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxyl-ate.

Project description:The molecule of the title compound, C(10)H(13)NO(3), is approximately planar. A network of N-H⋯O and weak C-H⋯O hydrogen bonds helps to consolidate the crystal structure.

| S-EPMC2961598 | biostudies-literature

Ethyl 5-{[(E)-2-(isonicotinoyl)hydrazinyl-idene]methyl}-3,4-dimethyl-1H-pyrrole-2-carboxyl-ate dihydrate.

Project description:In the title compound, C(16)H(18)N(4)O(3)·2H(2)O, the dihedral angle between the pyrrole and pyridine rings in the hydrazone mol-ecule is 7.12?(3)°. In the crystal structure, inter-molecular N-H?O, O-H?N and O-H?O hydrogen bonds link the hydrazone and water mol-ecules into double layers parallel to (101). The crystal packing exhibits weak ?-? inter-actions between the pyrrole and pyridine rings of neighbouring hydrazone mol-ecules [centroid-centroid distance = 3.777?(3)?Å]. The crystal studied was a non-merohedral twin, the refined ratio of twin domains being 0.73?(3):0.27?(3).

| S-EPMC3120595 | biostudies-literature

2-(N-Phenyl-methane-sulfonamido)-ethyl 1H-pyrrole-2-carboxyl-ate.

Project description:In the title compound, C(14)H(16)N(2)O(4)S, the eth-oxy-carbonyl group is nearly planar, with an r.m.s. deviation of 0.0067 Å, and is almost coplanar with the pyrrole ring [dihedral angle = 5.81 (15)°], whereas it is inclined at a dihedral angle of 61.90 (13)° to the phenyl ring. The dihedral angle between the pyrrole and phenyl rings is 56.15 (13)°. In the crystal, centrosymmetrically related mol-ecules are linked into dimers by pairs of N-H⋯O hydrogen bonds, forming rings of R(2) (2)(10) graph-set motif. The dimers are further connected by weak inter-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming layers parallel to the bc plane.

| S-EPMC3089296 | biostudies-literature

Tetra-ethyl 1,1'-(ethane-1,2-di-yl)bis-(2,5-dimethyl-1H-pyrrole-3,4-dicarboxyl-ate).

Project description:The asymmetric unit of the title compound, C(26)H(36)N(2)O(8), comprises two independent mol-ecules. In each mol-ecule, the two pyrrole rings are linked by a -CH(2)CH(2)- bridge, with dihedral angles between the two pyrrole rings of 14.5?(3) and 16.4?(3)° in the two mol-ecules. Each pyrrole ring carries 2- and 5-methyl substituents and eth-oxy-carbonyl groups at the 3- and 5-positions.

| S-EPMC3011439 | biostudies-literature

Ethyl 2-(3,4-dimethoxy-benz-yl)-1-phenyl-sulfonyl-1H-indole-3-carboxyl-ate.

Project description:In the title compound, C(26)H(25)NO(6)S, the phenyl ring forms a dihedral angle of 82.5?(1)° with the indole ring system. The mol-ecular structure is stabilized by weak intra-molecular C-H?O inter-actions and the crystal structure is stabilized by weak inter-molecular C-H?O inter-actions.

| S-EPMC2977166 | biostudies-literature

Ethyl 1,3-dimethyl-1H-indole-2-carboxyl-ate.

Project description:In the title compound, C(13)H(15)NO(2), the plane of the indole ring forms a dihedral angle of 5.26 (6)° with the ester group and the ethyl side-chain C atoms. The crystal packing is stabilized by weak inter-molecular C-H⋯O and C-H⋯π inter-actions.

| S-EPMC2959652 | 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