Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2-(1,3-dioxoisoindolin-2-yl)acrylate.

ABSTRACT: In the title compound, C(12)H(9)NO(4), an important dehydro-amino acid, the acrylate C=C double bond is not parallel to the adjacent carbonyl group and an s-trans configuration is also observed.

SUBMITTER: Wang YW

PROVIDER: S-EPMC2915346 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 2-(1,3-dioxoisoindolin-2-yl)acrylate.

Wang Ya-Wen YW Peng Yu Y

Acta crystallographica. Section E, Structure reports online 20071218 Pt 1

In the title compound, C(12)H(9)NO(4), an important dehydro-amino acid, the acrylate C=C double bond is not parallel to the adjacent carbonyl group and an s-trans configuration is also observed. ...[more]

PMID: 21200860

Similar Datasets

(E)-Methyl 2-[(1,3-dioxoisoindolin-2-yl)meth-yl]-3-phenyl-acrylate.

Project description:In the title compound, C(19)H(15)NO(4), the isoindole ring system is essentially planar [maximum deviation = 0.011 (1) Å] and is oriented at a dihedral angle of 75.7 (1)° with respect to the phenyl ring. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯O hydrogen bond. The crystal packing is stabilized by C-H⋯O hydrogen bonds, which generate zigzag chains along the a axis. The crystal packing is further stabilized by a C-H⋯π inter-action.

| S-EPMC3394013 | biostudies-literature

(E)-Methyl 3-(3,4-dimeth-oxy-phen-yl)-2-[(1,3-dioxoisoindolin-2-yl)meth-yl]acrylate.

Project description:In the title compound, C(21)H(19)NO(6), the isoindole ring system is essentially planar [maximum deviation = 0.019?(2)?Å for the N atom] and is oriented at a dihedral angle of 51.3?(1)° with respect to the benzene ring. The two meth-oxy groups are almost coplanar with the attached benzene ring [C-O-C-C = 3.7?(4) and 4.3?(4)°]. The mol-ecular conformation is stabilized by an intra-molecular C-H?O hydrogen bond, which generates an S(9) ring motif. In the crystal, mol-ecules are linked through bifurcated C-H?(O,O) hydrogen bonds having R(1) (2)(5) ring motifs, forming chains along the b-axis direction. The crystal packing is further stabilzed by ?-? inter-actions [centriod-centroid distance = 3.463?(1)?Å].

| S-EPMC3344056 | biostudies-literature

2-(1,3-Dioxoisoindolin-2-yl)ethyl 4-methyl-benzene-sulfonate.

Project description:In the title mol-ecule, C(17)H(15)NO(5)S, the dihedral angle between the essentially planar atoms of the tosyl moiety (the S atom and the seven tolyl C atoms) and the phthalimide moiety is 6.089 (3)°. The mol-ecule is folded about the ethyl-ene bridge, adopting a staggered conformation such that the benzene ring of the tosyl group and the five-membered ring of the phthalimide moiety have a face-to-face orientation with a centroid-to-centroid separation of 3.7454 (12) Å. The crystal structure is stabilized by weak inter-molecular π-π inter-actions between symmetry-related five-membered rings of the phthalimide groups, with a centroid-to-centroid distance of 3.3867 (11) Å. The compound is used for the attachment of a suitable chelate functionality for radiolabeling purposes.

| S-EPMC2960049 | biostudies-literature

(2R)-2-(1,3-Dioxoisoindolin-2-yl)-4-(methyl-sulfan-yl)butanoic acid.

Project description:The title compound, C(13)H(13)NO(4)S, the 1,3-dioxoisoindolin-2-yl unit is planar (r.m.s. deviation 0.0192?Å) and is oriented at a dihedral angle of 79.14?(18)° to the carboxyl-ate group. An intra-molecular C-H?O hydrogen bond leads to the formation of a planar (r.m.s. deviation 0.0419?Å)R(5) ring motif. In the crystal, mol-ecules are connected through O-H?O and C-H?O hydrogen bonds with R(2) (2)(9) ring motifs into chains extending along the b axis.

| S-EPMC2977145 | biostudies-literature

2-(1,3-Dioxoisoindolin-2-yl)acetonitrile.

Project description:The asymmetric unit of the title compound, C(10)H(6)N(2)O(2), contains two independent mol-ecules. The dihedral angles between the acetonitrile and the 1H-isoindole-1,3(2H)-dione units are 69.0 (7)° and 77.0 (5)° in the two mol-ecules. One of the two terminal N atoms is disordered over two positions in a 0.66 (8):0,34 (8) ratio. In the crystal structure, the mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2983393 | biostudies-literature

(2R)-2-(1,3-Dioxoisoindolin-2-yl)-3-methyl-butanoic acid.

Project description:In the title compound, C(13)H(13)NO(4), the dihedral angle between the nine-membered phthalimino ring system and the carb-oxy-lic acid group is 67.15?(9)°. An intra-molecular C-H?O close contact, which forms an S(6) ring, may help to establish the mol-ecular conformation. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, thereby forming C(7) chains propagating in [010].

| S-EPMC3200837 | biostudies-other

2-(1,3-Dioxoisoindolin-2-yl)propanoic acid.

Project description:The crystal structure of the title compound, C(11)H(9)NO(4), consists of infinite one-dimensional polymeric chains due to inter-molecular O-H⋯O hydrogen bonds between the carboxyl-ate and carbonyl groups. The phthalimide ring system and the C-COO group are planar, with r.m.s. deviations of 0.0253 and 0.0067 Å, respectively, from their mean square planes and the dihedral angle between them is 66.41 (7)°. The mol-ecules are stabilized by C=O⋯π inter-actions and weak intra-molecular C-H⋯O hydrogen bonds.

| S-EPMC2970965 | biostudies-literature

3-(1,3-Dioxoisoindolin-2-yl)propane-nitrile.

Project description:In the title compound, C(11)H(8)N(2)O(2), the packing is consolidated by C-H⋯N and C-H⋯O inter-actions.

| S-EPMC2915245 | biostudies-literature

Bis[2-(1,3-dioxoisoindolin-2-yl)eth-yl] phthalate.

Project description:The title compound, C(28)H(20)N(2)O(8), was synthesized by the reaction of isobenzofuran-1,3-dione and 2-amino-ethanol in a one-pot reaction. The benzene and five-membered rings are slightly twisted to each other, making dihedral angles of 2.77 (9) and 1.77 (10)°. The rings of the phthalimide groups make dihedral angle of 57.64 (7) and 83.46 (7)° with the central benzene ring. Weak C-H⋯O, C-H⋯π and π-π [centroid-centroid distance = 3.446 (1) and 3.599 (1) Å] inter-actions reinforce the cohesion of the crystal.

| S-EPMC2979961 | biostudies-literature

4-[(1,3-Dioxoisoindolin-2-yl)meth-yl]benzene-sulfonamide.

Project description:The title compound, C15H12N2O4S, is V-shaped with the isoindoline ring system (r.m.s. deviation = 0.006 Å) inclined to the benzene ring by 84.27 (13)°. In the crystal, inversion dimers are formed via pairwise N-H⋯O hydrogen bonds. These dimers associate further into corrugated ribbons, via pairwise N-H⋯O and C-H⋯O hydrogen bonds, propagating along the a-axis direction and lying parallel to (001).

| S-EPMC3998451 | 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