Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Yang XM

PROVIDER: S-EPMC3006937 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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

(RS)-1-[5-(2-Chloro-prop-yl)indolin-1-yl]ethanone.

Project description:In the title compound, C(13)H(16)ClNO, the acetyl-indoline moiety is roughly planar (r.m.s. deviation = 0.0048?Å). The chloro-propyl group is out of the plane and is statistically disordered over two positions. Indeed, the Cl and CH(3) groups located on the stereogenic carbon exchange with each other. The whole crystal is a racemate. Non-classical C-H?O hydrogen bonds between symmetry-related benzene rings stabilize the crystal structure.

| S-EPMC3050396 | biostudies-literature

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

Project description: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.

| S-EPMC3009249 | biostudies-literature

1-Chloro-1-[(4-chloro-phen-yl)hydrazinyl-idene]propan-2-one.

Project description:The non-H atoms of the title compound, C(9)H(8)Cl(2)N(2)O, lie nearly on a plane (r.m.s. deviation = 0.110?Å), and the C=N double bond has a Z configuration. In the crystal, adjacent mol-ecules are linked by an N-H?O(carbon-yl) hydrogen bond, forming a chain running along [100].

| S-EPMC3212344 | biostudies-literature

2,3-Dibromo-1,3-bis-(4-chloro-phen-yl)propan-1-one.

Project description:In the title compound, C(15)H(10)Br(2)Cl(2)O, the terminal benzene rings make a dihedral angle of 31.1?(2)° with each other. In the crystal, mol-ecules are stacked along the a axis and consolidated by C-H?? inter-actions. Short Cl?Cl [3.1140?(17)?Å] and Br?Cl [3.4565?(13)?Å] contacts are observed.

| S-EPMC3011542 | biostudies-literature

1-Acetyl-3-[2-(2,3,5,6-tetra-fluoro-phen-yl)hydrazin-1-yl-idene]indolin-2-one.

Project description:In the title compound, C(16)H(9)F(4)N(3)O(2), the dihedral angle between the aromatic ring systems is 4.10 (14)° and a bifurcated intra-molecular N-H⋯(O,F) hydrogen bond generates an S(6) ring for the O-atom acceptor and an S(5) ring for the F-atom acceptor. A short C-H⋯O conact also occurs. In the crystal, mol-ecules are linked by C-H⋯O inter-actions.

| S-EPMC3006959 | biostudies-literature

1-{3-(4-Chloro-phen-yl)-5-[4-(propan-2-yl)phen-yl]-4,5-di-hydro-1H-pyrazol-1-yl}propan-1-one.

Project description:In the title compound, C21H23ClN2O, the dihedral angle between the benzene rings is 83.2?(6)°, while the mean plane of the pyrazole ring [r.m.s. deviation = 0.043?(1)?Å] makes dihedral angles of 3.4?(3) and 86.2?(1)° with the benzene rings. In the crystal, a pair of weak C-H?O inter-actions between the benzene ring and the propan-1-one group link the mol-ecules into an inversion dimer with an R 2 (2)(16) graph-set motif. In addition, a weak ?-? stacking inter-action [centroid-centroid distance = 3.959?(4)?Å] connects the dimers into a tape running along [201].

| S-EPMC4120579 | biostudies-literature

1-Chloro-1-[(4-nitro-phen-yl)hydrazinyl-idene]propan-2-one.

Project description:The non-H atoms of the title compound, C(9)H(8)ClN(3)O(3), lie approximately on a plane (r.m.s. deviation = 0.111?Å), and the C=N double bond has a Z configuration. In the crystal, adjacent mol-ecules are linked by an N-H?O(carbon-yl) hydrogen bond, forming a chain running along [101].

| S-EPMC3212345 | biostudies-literature

1-(2,3-Di-O-acetyl-4-chloro-4-de-oxy-6-O-tosyl-?-d-galactopyranos-yl)propan-2-one methanol 0.25-solvate.

Project description:The asymmetric unit of the title solvate, C(20)H(25)ClO(9)S·0.25CH(3)OH, contains one galactopyranosyl derivative and one-quarter of a methanol solvent mol-ecule. The galactopyran-ose ring is in the usual (4)C(1) conformation, and the anomeric center of the sugar has a ? configuration. The value of ? (3.44°) and the range of torsion angles [or 53.1?(5)-63.0?(5)°] reflect a slight distortion of the (4)C(1) pyran-ose ring. A minor orientational disorder affects a carbonyl group, which was modeled with two sites for the O atom having occupancies of 0.79?(5) and 0.21?(5). The crystal studied exhibited inversion twinning.

| S-EPMC2962180 | biostudies-literature

1-Chloro-1-[(4-meth-oxy-phen-yl)hydrazinyl-idene]propan-2-one.

Project description:The non-H atoms of the title compound, C(10)H(11)ClN(2)O(2), lie nearly on a plane (r.m.s. deviation = 0.150?Å), and the C=N double bond has a Z configuration. In the crystal, adjacent mol-ecules are linked by an N-H?O(carbon-yl) hydrogen bond, forming a chain running along [201].

| S-EPMC3212343 | 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