Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(2-Bromo-eth-yl)isoindoline-1,3-dione.

ABSTRACT: The asymmetric unit of the title compound, C(10)H(8)BrNO(2), contains three crystallographically independent mol-ecules. Two of the N-C-C-Br side chains adopt anti conformations [torsion angles = -179.8?(5) and -179.4?(4)°] and the other is gauche [-66.5?(6)°]. The crystal structure features short Br?O [3.162?(5)?Å] contacts, C-H?O hydrogen bonds and numerous ?-? stacking inter-actions [centroid-centroid separations = 3.517?(4)-3.950?(4)?Å].

SUBMITTER: Sun XQ

PROVIDER: S-EPMC3247571 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(2-Bromo-eth-yl)isoindoline-1,3-dione.

Sun Xiao-Qiang XQ An Dong D Shao Ying Y

Acta crystallographica. Section E, Structure reports online 20111005 Pt 11

The asymmetric unit of the title compound, C(10)H(8)BrNO(2), contains three crystallographically independent mol-ecules. Two of the N-C-C-Br side chains adopt anti conformations [torsion angles = -179.8 (5) and -179.4 (4)°] and the other is gauche [-66.5 (6)°]. The crystal structure features short Br⋯O [3.162 (5) Å] contacts, C-H⋯O hydrogen bonds and numerous π-π stacking inter-actions [centroid-centroid separations = 3.517 (4)-3.950 (4) Å]. ...[more]

PMID: 22219876

Similar Datasets

2-(3-Bromo-prop-yl)isoindoline-1,3-dione.

Project description:In the title compound, C(11)H(10)BrNO(2), the dihedral angle between the five- and six-membered rings of the phthalamide system is 1.00?(16)°. There are no significant inter-molecular inter-ations except for van der Waals contacts.

| S-EPMC2971232 | biostudies-literature

2-[2-(Methyl-sulfon-yl)eth-yl]isoindoline-1,3-dione.

Project description:In the mol-ecule of the title compound, C(11)H(11)NO(4)S, the isoindoline ring system is almost planar with a maximum deviation of 0.008?(3)Å. In the crystal structure, inter-molecular C-H?O inter-actions link the mol-ecules into a three-dimensional network. ?-? contacts between the isoindoline rings [centroid-centroid distances = 3.592?(1) and 3.727?(1)?Å] may further stabilize the structure.

| S-EPMC2977474 | biostudies-literature

2-[2-(Trimethyl-silyl)eth-yl]isoindoline-1,3-dione.

Project description:In the course of our studies of silicon-containing anti-cancer compounds, the title compound, C(13)H(17)NO(2)Si, was synthesized. The geometrical parameters including the geometry about the Si atom are typical. The mol-ecules form dimers via a weak C-H?O inter-action described by the graph set R(2) (2)(10). The dimers are assembled in rows stacked in the crystallographic b-axis direction via ?-? inter-actions with a 3.332?(3)?Å separation between the rows.

| S-EPMC2980030 | biostudies-literature

4,5,6,7-Tetra-chloro-2-(2,2,2-trifluoro-eth-yl)isoindoline-1,3-dione.

Project description:In the title compound, C(10)H(2)Cl(4)F(3)NO(2), the isoindoline ring system is almostplanar, the maximum atomic deviation being 0.064?(2)?Å. The C-C bond of the ethyl-ene group is twisted with respect to the isoindoline plane by a dihedral angle of 59.58?(12)°. In the crystal, weak inter-molecular C-H?F hydrogen bonding links the mol-ecules into supra-molecular chains running along the a axis. A short inter-molecular Cl?O contact of 2.950?(3)?Å is also observed.

| S-EPMC3006784 | biostudies-literature

2-(2,2,2-Trifluoro-eth-yl)isoindoline-1,3-dione.

Project description:In the title compound, C(10)H(6)F(3)NO(2), the isoindole ring system is planar, the maximum atomic deviation being 0.012?(2)?Å. The C-C bond of the trifluoro-ethyl group is twisted with respect to the isoindole ring by a dihedral angle of 62.58?(17)°. Weak inter-molecular C-H?O and C-H?F hydrogen bonding is present in the crystal structure.

| S-EPMC3006864 | biostudies-other

Crystal structures of 2-[3,5-bis-(bromo-meth-yl)-2,4,6-tri-ethyl-benz-yl]isoindoline-1,3-dione and 2-{5-(bromo-meth-yl)-3-[(1,3-dioxoisoindolin-2-yl)meth-yl]-2,4,6-tri-ethyl-benz-yl}isoindoline-1,3-dione.

Project description:The title compounds, C23H25Br2NO2 (1) and C31H29BrN2O4 (2), crystallize in the space group P21/n with two (1-A and 1-B) and one mol-ecules, respectively, in the asymmetric unit of the cell. The mol-ecular conformation of these compounds is stabilized by intra-molecular C-H⋯O hydrogen bonds and C-H⋯N or C-H⋯π inter-actions. The crystal structure of 1 features a relatively strong Br⋯O=C halogen bond, which is not observed in the case of 2. Both crystal structures are characterized by the presence of C-H⋯Br hydrogen bonds and numerous inter-molecular C-H⋯O hydrogen-bonding inter-actions.

| S-EPMC8423014 | biostudies-literature

2-[(3S)-5-Oxooxolan-3-yl]isoindoline-1,3-dione.

Project description:The oxolan-2-one ring in the title compound, C(12)H(9)NO(4), has an envelope conformation with the atom linking the two five-membered rings being the flap atom.

| S-EPMC3254364 | biostudies-literature

2-{2-[2-(1,3-Dioxoisoindol-2-yl)eth-oxy]eth-yl}isoindole-1,3-dione.

Project description:In the mol-ecule of the title compound, C(20)H(16)N(2)O(5), the phthalimide fragments are almost planar, with r.m.s. deviations of 0.018 and 0.020?Å, and make a dihedral angle of 53.64?(3)°. The mol-ecular and crystal structures are stabilized by a weak inter-molecular C-H?O, C-H?? and C=O?? [2.883?(1)?Å] inter-actions and aromatic ?-? stacking inter-actions with a centroid-centroid distance of 3.6189?(7)?Å.

| S-EPMC3120287 | biostudies-literature

2-[3-(Methyl-diphenyl-silyl)prop-yl]isoindoline-1,3-dione.

Project description:In the title compound, C(24)H(23)NO(2)Si, the dihedral angle between the planes of the phenyl rings attached to the Si atom is 80.78?(10)°. In the crystal, the mol-ecules form sheets lying perpendicular to [101] via C-H?O inter-actions. These sheets are stacked and linked in a three-dimensional framework by additional C-H?O inter-actions in the [10] direction.

| S-EPMC2980052 | biostudies-literature

2-(2,5-Dioxotetra-hydro-furan-3-yl)isoindoline-1,3-dione.

Project description:In the title compound, C(12)H(7)NO(5), the dihedral angle between the isoindole-1,3-dione plane and the least-squares plane of the furan ring is 89.2?(2)°. In the crystal structure, mol-ecules are linked through inter-molecular C-H?O hydrogen bonds, forming centrosymmetric dimers.

| S-EPMC2960612 | 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