Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-tert-Butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxyl-ate.

ABSTRACT: In the title mol-ecule, C(13)H(19)NO(4), except for two C atoms of the tert-butyl group, the non-H atoms are almost coplanar (r.m.s. deviation = 0.2542?Å). In the crystal, mol-ecules are linked into centrosymmetric dimers by two inter-molecular N-H?O hydrogen bonds, forming an R(2) (2)(10) ring motif.

SUBMITTER: Cai HX

PROVIDER: S-EPMC3379292 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-tert-Butyl 4-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxyl-ate.

Cai Hong-Xin HX Zhang Zhao-Po ZP

Acta crystallographica. Section E, Structure reports online 20120512 Pt 6

In the title mol-ecule, C(13)H(19)NO(4), except for two C atoms of the tert-butyl group, the non-H atoms are almost coplanar (r.m.s. deviation = 0.2542 Å). In the crystal, mol-ecules are linked into centrosymmetric dimers by two inter-molecular N-H⋯O hydrogen bonds, forming an R(2) (2)(10) ring motif. ...[more]

PMID: 22719490

Similar Datasets

Di-tert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxyl-ate.

Project description:In the title mol-ecule, C(16)H(25)NO(4), the non-H atoms, except for the two tert-butyl groups, are roughly planar (r.m.s. deviation of the non-H atoms = 0.086 Å). In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H⋯O hydrogen bonds, forming R(2) (2)(10) ring motifs.

| S-EPMC3393944 | biostudies-literature

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

Dimethyl 1-cyano-methyl-1H-pyrazole-3,5-dicarboxyl-ate.

Project description:The title mol-ecule, C(9)H(9)N(3)O(4), syhthesized from 1H-pyrazole-3,5-dicarboxylic acid and 2-bromo-acetonitrile, is approximately planar; the inter-planar angles between the pyrazole ring and the mean planes of the two carboxylate units and the cyanomethyl unit are 4.49?(10), 5.56?(9) and 5.03?(19)°, respectively. In the crystal, inversion dimers linked by pairs of weak C-H ?O bonds occur, and the packing is further stabilized by aromatic ?-? stacking [centroid-centroid separation = 3.793?(4)?Å].

| S-EPMC2969226 | biostudies-literature

2-Ethyl 4-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxyl-ate.

Project description:The title pyrrole derivative compound, C(12)H(17)NO(4), was synthesized from methyl 3-oxopenta-noate by a Knorr-type reaction and contains a pyrrole ring to which two diagonal alk-oxy-carbonyl groups and two diagonal alkyl substituents are attached. The methyl-carbonyl and ethyl-carbonyl substituents are approximately co-planar with the pyrrole ring, making dihedral angles of 5.64?(2) and 3.44?(1)°, respectively. In the crystal, adjacent mol-ecules are assembled by pairs of N-H?O hydrogen bonds into dimers in a head-to-head mode.

| S-EPMC3275231 | 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

tert-Butyl 2-borono-1H-pyrrole-1-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(9)H(14)BNO(4), the boronic acid group and carbamate groups are nearly co-planar with the pyrrole ring, making dihedral angles of 0.1?(2) and 2.2?(2)°, respectively. Intra-molecular and inter-molecular O-H?O hydrogen bonds help to stabilize the structure, the latter interaction leading to inversion dimers..

| S-EPMC2969006 | biostudies-literature

Dimethyl 2-methyl-1,2-dihydro-quinoline-2,4-dicarboxyl-ate.

Project description:In the crystal of the title compound, C(14)H(15)NO(4), pairs of inter-molecular N-H?O hydrogen bonds link the mol-ecules into centrosymmetric R(2) (2)(10) dimers. These dimers are further connected via inter-molecular C-H?O hydrogen bonds, forming a three-dimensional network. The heterocyclic ring adopts a twisted conformation.

| S-EPMC3052156 | 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

Dimethyl 6-acetyl-2-methyl-1,2-dihydroquinoline-2,4-dicarboxyl-ate.

Project description:In the title compound, C(16)H(17)NO(5), the dihydro-pyridine ring adopts a sofa conformation. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains running along the b axis.

| S-EPMC3295408 | biostudies-literature

2-Amino-5-methyl-pyridinium 1H-pyrazole-3,5-dicarboxyl-ate trihydrate.

Project description:In the title compound, 2C(6)H(9)N(2) (+)·C(5)H(2)N(2)O(4) (2-)·3H(2)O, the 1H-pyrazole-3,5-dicarboxyl-ate anion is close to planar [maximum deviation = 0.208 (1) Å]. The two distinct 2-amino-5-methyl-pyridinium cations are also almost planar, with maximum deviations of 0.018 (2) and 0.014 (2) Å. In the crystal, pairs of inter-molecular N-H⋯O and O-H⋯O hydrogen bonds connect neighbouring mol-ecules into dimers, generating R(2) (2)(8) and R(2) (4)(8) ring motifs, respectively. Further inter-molecular N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC3008987 | 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