Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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?? inter-action.

SUBMITTER: Lakshmanan D

PROVIDER: S-EPMC3394013 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Lakshmanan D D Murugavel S S Kannan D D Bakthadoss M M

Acta crystallographica. Section E, Structure reports online 20120627 Pt 7

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. ...[more]

PMID: 22798878

Similar Datasets

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

Project description: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.

| S-EPMC2915346 | 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

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

Methyl (E)-2-[(2-nitro-phen-oxy)meth-yl]-3-phenyl-acrylate.

Project description:The title compound, C(17)H(15)NO(5), adopts an E conformation with respect to the C=C double bond of the phenyl-acrylate unit. The phenyl ring and methyl acrylate group of the phenyl-acrylate unit are disordered over two sets of sites with site-occupancy ratios of 0.705?(5):0.295?(5) and 0.683?(3):0.317?(3), respectively. The mean plane through the benzene ring of the phenyl acrylate makes dihedral angles of 88.4?(8) (major component) and 86.7?(8)° (minor component) with the nitro-phen-oxy ring; the dihedral angle between the two components is 3.64?(6)°. Intra-molecular C-H?O interactions stabilise the molecular structure. In the crystal, C-H?O inter-actions result in a chain of mol-ecules running along the b axis.

| S-EPMC3379335 | biostudies-literature

Methyl (E)-2-({2-[(E)-(hy-droxy-imino)-meth-yl]phen-oxy}meth-yl)-3-phenyl-acrylate.

Project description:In the title compound, C(18)H(17)NO(4), the hy-droxy-ethanimine group is essentially coplanar with the ring to which it is attached [C-C-N-O torsion angle = 179.94?(14)°]. The mol-ecules are linked into cyclic centrosymmetric R(2) (2)(6) dimers via O-H?N hydrogen bonds and the crystal packing is further stabilized by C-H?O inter-actions.

| S-EPMC3295410 | biostudies-literature

(E)-Methyl 2-[(2-formyl-6-meth-oxy-phen-oxy)meth-yl]-3-phenyl-acrylate.

Project description:The title compound, C(19)H(18)O(5), crystallizes with two independent mol-ecules (A and B) in an asymmetric unit in both of which the two aromatic rings are in a bis-ectional orientation as evidenced by the dihedral angle between them [41.7?(1)° in mol-ecule A and 35.6?(1)° in mol-ecule B]. Both mol-ecules adopt an E configuration with respect to the C=C bond. An intra-molecular C-H?O hydrogen-bond occurs in mol-ecule A. The crystal packing features inter-molecular C-H?O inter-actions.

| S-EPMC3254561 | biostudies-literature

(E)-Methyl 2-[(4-bromo-2-formyl-phen-oxy)meth-yl]-3-phenyl-acrylate.

Project description:The C=C double bond in the title compound, C(18)H(15)BrO(4), adopts an E configuration. The two rings are almost orthogonal to each other, making a dihedral angle of 82.8 (1)°. An intra-molecular C-H⋯O hydrogen bond occurs. The crystal structure is stabilized by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3238972 | biostudies-literature

2-{2,4,6-Tris(bromo-meth-yl)-3,5-bis-[(1,3-dioxoisoindolin-2-yl)meth-yl]benz-yl}iso-indoline-1,3-dione toluene monosolvate.

Project description:In the title compound, C36H24Br3N3O6·C7H8, the toluene solvent mol-ecule is associated with the receptor mol-ecule via C-H⋯π bonding. The planes of the phthalimido groups are inclined at 77.0 (1), 63.0 (1) and 77.8 (1)° with respect to the benzene ring. The mol-ecular conformation is stabilized by C-H⋯O and C-H⋯Br hydrogen bonds. The crystal structure features non-classical hydrogen bonds of the C-H⋯N, C-H⋯O and C-H⋯Br type, leading to a three-dimensional cross-linking of molecules. The pattern of non-covalent inter-molecular bonding is completed by O⋯Br halogen bonds [3.306 (3) Å], which link the receptor mol-ecules into infinite strands extending along the a-axis direction.

| S-EPMC3998546 | biostudies-literature

(E)-Methyl 2-({2-eth-oxy-6-[(E)-(hy-droxy-imino)-meth-yl]phen-oxy}meth-yl)-3-phenyl-acrylate.

Project description:In the title compound, C(20)H(21)NO(5), the dihedral angle between the mean planes through the two rings is 47.1 (8)°. The enoate group assumes an extended conformation. The hy-droxy-ethanimine group is essentially coplanar with the benzene ring, the largest deviation from the mean plane being 0.061 (1) Å for the O atom. In the crystal, mol-ecules are linked into cyclic centrosymmetric dimers with an R(2) (2)(6) motif via pairs of O-H⋯N hydrogen bonds. Inter-molecular C-H⋯O hydrogen bonds form a C(8) chain along the b axis. The crystal packing is further stabilized by C-H⋯π inter-actions.

| S-EPMC3344504 | 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

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