Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,3-Dichloro-1-(chloro-meth-yl)indolin-2-one.

ABSTRACT: In the title compound, C(9)H(6)Cl(3)NO, the pyrrole ring is almost coplanar with the benzene ring [dihedral angle = 1.90?(9)°], while the Cl-C-N-C torsion angle is 98.78?(17)°. In the crystal, pairs of mol-ecules are inter-connected by pairs of Cl?Cl inter-actions [3.564?(5)?Å], forming dimers, which are further peripherally connected through inter-molecular C-H?O=C and ?-? inter-actions [centroid-centroid distances = 4.134?(7), 4.134?(6) and 4.238?(7)?Å], forming a two-dimensional network.

SUBMITTER: Wang Y

PROVIDER: S-EPMC3009249 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,3-Dichloro-1-(chloro-meth-yl)indolin-2-one.

Wang Yao Y Wan Chong-Qing CQ Zheng Tingting T Cao Sheng-Li SL

Acta crystallographica. Section E, Structure reports online 20101020 Pt 11

In the title compound, C(9)H(6)Cl(3)NO, the pyrrole ring is almost coplanar with the benzene ring [dihedral angle = 1.90 (9)°], while the Cl-C-N-C torsion angle is 98.78 (17)°. In the crystal, pairs of mol-ecules are inter-connected by pairs of Cl⋯Cl inter-actions [3.564 (5) Å], forming dimers, which are further peripherally connected through inter-molecular C-H⋯O=C and π-π inter-actions [centroid-centroid distances = 4.134 (7), 4.134 (6) and 4.238 (7) Å], forming a two-dimensional network. ...[more]

PMID: 21589042

Similar Datasets

1-(2,6-Dichloro-phen-yl)indolin-2-one.

Project description:In the mol-ecule of the title compound, C(14)H(9)Cl(2)NO, the planar indole ring system [with a maximum deviation of 0.020?(2)?Å for the N atom] is oriented at a dihedral angle of 72.17?(3)° with respect to the phenyl ring. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules. A weak C-H?? inter-action may further stabilize the structure.

| S-EPMC2968669 | biostudies-literature

1,4-Dichloro-2,3-bis-(chloro-meth-yl)butane.

Project description:The title compound, C6H10Cl4, adopts a geometric arrangement with two C-Cl bonds anti-periplanar to C-H bonds and the other two anti-periplanar to C-C bonds. While minimising steric replusion, this arrangement still gives rise to some intramolecular C-H?Cl contacts. In the crystal, mol-ecules are connected into a three-dimensional architecture via further C-H?Cl contacts.

| S-EPMC3589066 | biostudies-literature

3,3'-Bis(chloro-meth-yl)-4,4'-dieth-oxy-1,1'-biphen-yl.

Project description:The asymmetric unit of the title compound, C18H20Cl2O2, consists of a half-mol-ecule, the other half being generated by an inversion center, located at the mid-point of the benzene-benzene bond. Except for the two Cl atoms, all other atoms of the compound are nearly coplanar, with the atomic displacements from the mol-ecular mean plane ranging from 0.0037?(19) to 0.071?(2)?Å. The two Cl atoms are in trans positions and are displaced with respect to the mean plane by 1.687?(2) and -1.693?(3)?Å. The crystal packing is governed by van der Waals inter-actions.

| S-EPMC3998594 | biostudies-literature

2-[(3,3-Di-methyl-indolin-2-yl-idene)meth-yl]-4-[(3,3-dimethyl-3H-indol-1-ium-2-yl)methyl-idene]-3-oxo-cyclo-but-1-en-1-olate chloro-form disolvate.

Project description:In the title squaraine dye solvate, C26H24N2O2·2CHCl3, the dye mol-ecule is essentially planar, except for the methyl groups, having a maximum deviation over the 26-membered delocalized bond system of 0.060?(2)?Å. It possesses crystallographic twofold rotational symmetry with the indole ring systems adopting a syn conformation. The mol-ecular structure features intra-molecular N-H?O hydrogen bonds enclosing conjoint S7 ring motifs about one of the dioxo-cyclo-butene O atoms, while the two chloro-form solvent mol-ecules are linked to the second O atom through C-H?O hydrogen bonds.

| S-EPMC3648310 | biostudies-literature

3-[(R)-3,3-Dichloro-2-hydroxy-prop-yl]-8-hydr-oxy-6-meth-oxy-1H-isochromen-1-one.

Project description:The title compound, C(13)H(12)Cl(2)O(5), is an isocoumarin compound which has been isolated from the ethyl acetate extract of the fermentation broth of actinomycete Streptomyces sp. (V(4)) from the South China Sea. There are intra- and inter-molecular hydrogen bonds and halogen bonds [Cl?Cl = 3.434?(2)?Å; C-Cl?Cl = 121.6°]. The intermolecular O-H?O hydrogen bonds link mol-ecules into chains along the b axis.

| S-EPMC2960720 | biostudies-literature

1-Allyl-3,3-diphenyl-indolin-2-one.

Project description:In the title compound, C(23)H(19)NO, the oxindole residue is essentially planar and is almost perpendicular to the phenyl rings [dihedral angles = 72.1?(6) and 77.6?(6)°]. The mol-ecular packing is stabilized by C-H?O hydrogen bonds and C-H?N inter-actions.

| S-EPMC2961105 | biostudies-literature

(E)-5-Chloro-3-(2,6-dichloro-benzyl-idene)-indolin-2-one.

Project description:There are two independent mol-ecules of the title compound, C(15)H(8)Cl(3)NO, in the asymmetric unit. Both form inversion dimers via pairs of hydrazide-carbonyl N-H?O hydrogen bonds.

| S-EPMC2959736 | biostudies-other

(RS)-1-(1-Acetyl-indolin-5-yl)-2-chloro-propan-1-one.

Project description:The mol-ecule of the title compound, C(13)H(14)ClNO(2), is roughly planar [maximum deviation = 0.060 (2) Å] with the disordered Cl/CH(3) group asymetrically distributed on both sides of the mean plane. Indeed, the Cl and CH(3) located on the stereogenic carbon exchange each other with occupancy factors in the ratio 0.60:0.40. The whole crystal is a racemate. Non-classical C-H⋯O hydrogen bonds and π-π inter-actions [centroid-centroid distance = 3.6959 (9) Å] between symmetry-related phenyl rings stabilize the crystal structure.

| S-EPMC3006937 | biostudies-literature

Crystal structure of 6-chloro-5-(2-chloro-eth-yl)-3-(propan-2-yl-idene)indolin-2-one.

Project description:The title compound, C13H13Cl2NO, has a 3-(propan-2-yl-idene)indolin-2-one core with a Cl atom and a chloro-ethyl substituent attached to the aromatic ring. Two atoms of the aromatic ring and the chloro-ethyl substituent atoms are disordered over two sets of sites with a refined occupancy ratio of 0.826 (3):0.174 (3). In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif.

| S-EPMC4571414 | biostudies-literature

4-[(6-Chloro-2-pyrid-yl)meth-oxy]-3-(2,4-dichloro-phen-yl)-1-oxaspiro-[4.5]dec-3-en-2-one.

Project description:In the title compound, C(21)H(18)Cl(3)NO(3), the cyclo-hexane ring is in a chair conformation. The five-membered ring forms a dihedral angle of 69.89 (2)° with the benzene ring. The dihedral angle between the benzene and pyridine rings is 14.03 (7)°.

| S-EPMC2968965 | 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