Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2-[2-(2,6-dichloro-anilino)-phenyl]-acetate.

ABSTRACT: In the title compound, C(15)H(13)Cl(2)NO(2), the dihedral angle between the aromatic rings is 63.80?(12)°. The conformation may be stabilized by a weak N-H?O hydrogen bond. In the crystal structure, a short C-Cl?? interaction occurs, with a Cl?? separation of 3.5706?(13)?Å.

SUBMITTER: Saleem R

PROVIDER: S-EPMC2959891 | biostudies-other | 2008

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Methyl 2-[2-(2,6-dichloro-anilino)-phenyl]-acetate.

Saleem Rashid R Shabir Ghulam G Hanif Muhammad M Qadeer Ghulam G Wong Wai-Yeung WY

Acta crystallographica. Section E, Structure reports online 20081120 Pt 12

In the title compound, C(15)H(13)Cl(2)NO(2), the dihedral angle between the aromatic rings is 63.80 (12)°. The conformation may be stabilized by a weak N-H⋯O hydrogen bond. In the crystal structure, a short C-Cl⋯π interaction occurs, with a Cl⋯π separation of 3.5706 (13) Å. ...[more]

PMID: 21581370

Similar Datasets

Methyl 2-[2-(2,6-dichloro-4-nitro-anilino)-3,5-dinitro-phen-yl]acetate.

Project description:In the title compound, C(15)H(10)Cl(2)N(4)O(8), the methyl-acetate and dichloro-anilinic groups are oriented at dihedral angles of 57.73?(8) and 62.44?(4)°, respectively to the dinitro-sustituted benzene ring. S(5) and S(7) rings are formed due to intra-molecular N-H?Cl and N-H?O hydrogen bonds, respectively. In the crystal, N-H?O hydrogen bonds link the mol-ecules into C(8) chains along the a axis. Further C-H?O and N-H?O hydrogen bonds link these chains in pairs, forming a polymeric network.

| S-EPMC3100048 | biostudies-literature

2,6-Dichloro-phenyl 4-methyl-benzoate.

Project description:The structure of the title compound (26DCP4MeBA), C(14)H(10)Cl(2)O(2), resembles those of phenyl benzoate (PBA), 2,6-dichloro-phenyl benzoate (26DCPBA), 2,4-dichloro-phenyl 4-methyl-benzoate (24DCP4MeBA) and other aryl benzoates, with similar bond parameters. The dihedral angle between the benzene and benzoyl rings in 26DCP4MeBA is 77.97?(9)°, compared with values of 55.7 (PBA), 75.75?(10) (26DCPBA) and 48.13?(5)° (24DCP4MeBA). The mol-ecules in the title compound are packed into zigzag chains in the bc plane.

| S-EPMC2961242 | biostudies-literature

Isopropyl 2-[2-(2,6-dichloro-anilino)phen-yl]acetate.

Project description:In the title compound, C(17)H(17)Cl(2)NO(2), the NH group exhibits an intra-molecular hydrogen bond to the carbonyl O atom and no inter-molecular hydrogen bonding, in contrast with previous studies. The dihedral angle between the two benzene rings is 58.57?(5)°. The ester group is planar, the greatest deviation from planarity being 0.0135?(11)?Å for the ether O atom.

| S-EPMC2915375 | biostudies-other

2,6-Dichloro-aniline-4-(2,6-dichloro-anilino)-pent-3-en-2-one (1/2).

Project description:The asymmetric unit of the title compound, C6H5Cl2N·2C11H11Cl2NO, is composed of one mol-ecule of an enamino-ketone [i.e. -(2,6-dichloro-phenyl-amino)-pent-3-en-2-one] and half a mol-ecule of 2,6-dichloro-aniline, the whole mol-ecule of the latter component being generated by twofold rotational symmetry. In this latter mol-ecule, there are two intra-molecular N-H?Cl contacts. In the enamino-ketone mol-ecule, there is an N-H?O hydrogen bond of moderate strength, and the dihedral angle between the benzene ring and penta-none fragment [C-C(-N)=C-C(=O)-C; planar within 0.005?(1)?Å] is 81.85?(7)°. In the crystal, two mol-ecules of the enamino-ketone are bridged by a mol-ecule of 2,6-dichloro-aniline via N-H?O hydrogen bonds of moderate strength. There are also ?-? inter-actions present, involving the benzene rings of inversion-related enamino-ketone mol-ecules [centroid-centroid distance = 3.724?(4)?Å].

| S-EPMC3588339 | biostudies-literature

(Z)-4-[(2-Amino-4,5-dichloro-anilino)(phenyl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The mol-ecule of the title compound, C(23)H(18)Cl(2)N(4)O, assumes a non-planar conformation in which the pyrazolone ring forms dihedral angles of 32.61?(19), 76.73?(14) and 52.57?(19)° with the three benzene rings. The secondary amino group is involved in an intra-molecular N-H?O hydrogen bond. In the crystal, mol-ecules are linked by pairs of N-H?O hydrogen bonds, forming inversion dimers. An offset stacking inter-action is observed between the chloro-substituted benzene rings protruding on both sides of these dimers [centroid-centroid distance = 3.862?(1)?Å].

| S-EPMC3515247 | biostudies-literature

2,6-Dichloro-N-phenyl-benzamide.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(9)Cl(2)NO, in which the dihedral angles between the phenyl and dichloro-phenyl rings have significantly different values [48.5 (3) and 65.1 (3)°]. In the crystal, the mol-ecules are linked via inter-molecular N-H⋯O hydrogen bonds into chains running parallel to the c axis.

| S-EPMC3151959 | biostudies-literature

5-[(3,5-Dichloro-anilino)meth-yl]-N-(3,5-dichloro-phen-yl)-6-methyl-2-phenyl-pyrimidin-4-amine.

Project description:In the title compound, C24H18Cl4N4, the pyrimidine ring makes dihedral angles of 19.1 (2), 4.1 (2) and 67.5 (2)°, respectively, with phenyl and two benzene rings, and the mol-ecular conformation is stabilized by an intra-molecular N-H⋯N hydrogen bond closing a six-membered ring with an S(6) motif. In the crystal, a pair of inter-molecular N-H⋯N hydrogen bonds connect two mol-ecules, forming inversion dimers with R2(2)(12) motifs. C-H⋯π inter-actions links the dimers into a chain running along the a-axis direction. There are also π-π stacking inter-actions [centroid-centroid distance = 3.666 (4) Å] between the benzene rings of adjacent chains.

| S-EPMC3588999 | biostudies-literature

2-[2-(2,6-Dichloro-anilino)phen-yl]-N-[(2S)-2-methyl-3-oxo-8-phenyl-1-thia-4-aza-spiro-[4.5]dec-4-yl]acetamide.

Project description:In the title compound, C(29)H(29)Cl(2)N(3)O(2)S, the phenyl ring is disordered over two orientations with occupancies of 0.55 (3) and 0.45 (3). The mol-ecular packing in the crystal is stabilized by inter-molecular N-H⋯O inter-actions, linking the mol-ecules into infinite chains along the c axis. In addition, there are weak C-H⋯S and C-H⋯π inter-actions.

| S-EPMC2983948 | biostudies-literature

(4Z)-4-[(2,6-Diisopropyl-anilino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(29)H(31)N(3)O, the three terminal benzene rings are oriented at dihedral angles of 20.7?(3), 65.8?(3) and 72.6?(3)° with respect to the central pyrazolone ring. Intra-molecular N-H?O hydrogen bonding occurs between the imine and carbonyl groups. Inter-molecular C-H?? inter-actions are present in the crystal structure.

| S-EPMC3051710 | biostudies-literature

(2E)-2-(2,4-Dichloro-phenyl-sulfon-yl)-3-(3-methoxy-anilino)-3-(methyl-sulfan-yl)acrylonitrile.

Project description:The title compound, C(17)H(14)Cl(2)N(2)O(3)S(2), and the 4-methyl-anilino analogue reported in the following paper have been used as starting materials to develop benzothia-zine derivatives with anti-malarial activity. The mol-ecule displays an E (trans) configuration about the central double bond. Due to conjugation in the C=C-C N group, the putative single bond shows a significant shortening [1.421?(3)?Å]. The mol-ecule has a six-membered ring involving an intra-molecular N-H?O(sulfon-yl) bond, which is an example of resonance-assisted hydrogen bonding. There is also an intra-molecular N-H?Cl hydrogen bond. In the crystal structure, bonds of the C-H?O(sulfon-yl) type form chains that run along [101], while N-H?O(sulfon-yl) bonds connect centrosymmetrically related molecules in pairs of these chains, forming ribbons. Comparison of the N?O distances in the intra- and inter-molecular N-H?O(sulfon-yl) bonds reveals that the ?-bond co-operativity results in a strengthening of the intra-molecular hydrogen bond. There are also ?-? inter-actions between benzene rings of pairs of centrosymmetrically related mol-ecules [centroid-centroid distance = 3.8612?(13)?Å], as well as C-H?? interactions.

| S-EPMC2961343 | 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