Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,6-Dichloro-phen-yl 4-chloro-benzoate.

ABSTRACT: In the title compound, C13H7Cl3O2, the dihedral angle between the benzene rings is 82.1?(2)°. The dihedral angle between the CO2 group and its carbon-bonded ring is 14.50?(19)° In the crystal, aromatic ?-? stacking inter-actions [minimum ring centroid separation = 3.604?(2)?Å] occur.

SUBMITTER: Abdoh MM

PROVIDER: S-EPMC3589026 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,6-Dichloro-phen-yl 4-chloro-benzoate.

Abdoh M M M MM Srinivasa Murthy V V Manjunath B C BC Shashikanth S S Lokanath N K NK

Acta crystallographica. Section E, Structure reports online 20121124 Pt 12

In the title compound, C13H7Cl3O2, the dihedral angle between the benzene rings is 82.1 (2)°. The dihedral angle between the CO2 group and its carbon-bonded ring is 14.50 (19)° In the crystal, aromatic π-π stacking inter-actions [minimum ring centroid separation = 3.604 (2) Å] occur. ...[more]

PMID: 23476262

Similar Datasets

2-Chloro-N-(2,6-dichloro-phen-yl)benzamide.

Project description:In the structure of the title compound (N26DCP2CBA), C(13)H(8)Cl(3)NO, the conformations of N-H and C=O bonds in the amide group are trans to each other, similar to that observed in N-(2,6-dichloro-phen-yl)benzamide, 2-chloro-N-phenyl-benzamide, 2-chloro-N-(2-chloro-phen-yl)benzamide and 2-chloro-N-(2,3-dichloro-phen-yl)benzamide with similar bond parameters. Furthermore, the position of the amide O atom is syn to the ortho-chloro group in the benzoyl ring. The amide group makes a dihedral angle of 59.8 (1)° with the benzoyl ring, while the benzoyl and aniline rings make a dihedral angle of 8.1 (2)°. The mol-ecules are linked by N-H⋯O hydrogen bonds into infinite chains running along the b axis.

| S-EPMC2962123 | biostudies-literature

2,6-Dichloro-N-(4-chloro-phen-yl)benzamide.

Project description:In the title compound, C(13)H(8)Cl(3)NO, the dihedral angle between the benzene rings is 63.2?(2)°. In the crystal, N-H?O hydrogen bonds link the mol-ecules into C(4) chains propagating in [001]. Weak aromatic ?-? stacking also occurs [centroid-centroid separations = 3.759?(3) and 3.776?(3)?Å].

| S-EPMC3297901 | biostudies-other

4-Chloro-N-(2,6-dichloro-phen-yl)benzamide.

Project description:The title compound, C(13)H(8)Cl(3)NO, crystallizes with four mol-ecules in the asymmetric unit. In the mol-ecular structure, the conformations of the central amide -CONH group show a wide range of dihedral angles with respect to the attached aromatic rings (benzoyl and anilino). The dihedral angles between the amide group and the benzoyl ring are 8.1?(3), 4.3?(3), 27.8?(1) and 32.7?(2)° in the four mol-ecules. The amide group is twisted out of the plane of the anilino ring, as shown by the dihedral angles of 85.4?(1), 74.3?(1), 88.1?(1) and 77.6?(1)° in the four mol-ecules. The aromatic rings are oriented at dihedral angles of 86.6?(1), 78.0?(1), 60.3?(1) and 69.8?(1)° in the four mol-ecules. The crystal structure is stabilized via inter-molecular N-H?O hydrogen bonds, aromatic aromatic inter-actions, short Cl?Cl contacts and C-H?Cl hydrogen bonds. Inter-molecular hydrogen bonds connect the mol-ecules into two distinct chains running along the c axis of the crystal. One mol-ecule forms an inversion dimer in which the main inter-actions are ?-? stacking [centroid-centroid distances = 3.749?(1) and 3.760?(1)?Å] and a short Cl?Cl contact of 3.408?(1)?Å.

| S-EPMC2969447 | biostudies-other

N-(2,6-Dichloro-phen-yl)benzamide.

Project description:The conformation of the N-H and C=O bonds in the structure of the title compound (N26DCPBA), C(13)H(9)Cl(2)NO, are anti to each other, similar to that observed in N-phenyl-benzamide (NPBA), N-(2-chloro-phen-yl)benzamide (N2CPBA), N-(2,3-dichloro-phen-yl)benzamide (N23DCPBA) and other benzanilides. The asymmetric unit of N26DCPBA contains two mol-ecules. The bond parameters in N26DCPBA are similar to those in NPBA, N2CPBA, N23DCPBA and other benzanilides. The amide group, -NHCO-, makes a dihedral angle of 30.8 (1)° with the benzoyl ring in the first mol-ecule and 35.1 (2)° in the second mol-ecule of the asymmetric unit. The dihedral angle between the two benzene rings (benzoyl and aniline) is 56.8 (1)° in the first mol-ecule and 59.1 (1)° in the second mol-ecule. N-H⋯O hydrogen bonds give rise to infinite chains running along the a axis of the crystal structure.

| S-EPMC2960174 | biostudies-literature

2-{2-[(2,6-Dichloro-phen-yl)amino]-phen-yl}ethanol.

Project description:In the title compound, C(14)H(13)Cl(2)NO, the 2,6-dichloro-anilino unit is roughly planar (r.m.s. deviation = 0.0298 Å) and makes a dihedral angle of 67.71 (4)° with the benzene ring containing the ethanol group. The C-C-O fragment is oriented at a dihedral angle of 64.94 (9)° with respect to its parent benzene ring. The molecular conformation is stabilised by a bifurcated N-H⋯(O,Cl) hydrogen bond. C-H⋯π, O-H⋯π and π-π inter-actions [centroid-centroid distance = 3.5706 (11) Å] stabilize the crystal structure.

| S-EPMC3051747 | biostudies-literature

1-(2,6-Dichloro-benzo-yl)-3-(2,3,5,6-tetra-chloro-phen-yl)thio-urea trichloro-methane hemisolvate.

Project description:The title compound, C(14)H(6)Cl(6)N(2)OS·0.5CHCl(3), crystallizes with four 1-(2,6-dichloro-benzo-yl)-3-(2,3,5,6-tetra-chloro-phen-yl)thio-urea mol-ecules and two trichloro-methane mol-ecules in the asymmetric unit. The thiourea molecules exist in the solid state in their thione forms with typical thio-urea C-S and C-O bonds lengths, as well as shortened C-N bonds. The -NH-C(=S)-NH-C(=O)- plane is almost perpen-dicular to the benzene ring in each thiourea molecule. Intra-molecular N-H?O hydrogen bonds stabilize the mol-ecular conformation and inter-molecular N-H?S hydrogen bonds stabilize the packing arrangement.

| S-EPMC2968195 | biostudies-literature

N-(2,6-Dichloro-phen-yl)succinamic acid.

Project description:In the crystal of the title compound, C(10)H(9)Cl(2)NO(3), the conformations of the amide O atom and the carbonyl O atom of the acid segment are anti to each other and to the H atoms on the adjacent -CH(2) groups. The C=O and O-H bonds of the acid group are syn to one another. In the crystal, mol-ecules are packed into infinite chains through inter-molecular O-H?O and N-H?O hydrogen bonds.

| S-EPMC3212275 | biostudies-literature

2-Chloro-N-{3-cyano-1-[2,6-dichloro-4-(trifluoro-meth-yl)phen-yl]-1H-pyrazol-5-yl}acetamide.

Project description:The title compound, C(13)H(6)Cl(3)F(3)N(4)O, was synthesized by the reaction of 5-amino-1-[2,6-dichloro-4-(trifluoro-meth-yl)phen-yl]-1H-pyrazole-3-carbonitrile and 2-chloro-acetyl chloride. The five-membered pyrazole ring makes a dihedral angle of 71.5?(3)° with the benzene ring. The -CF(3) group is disordered by rotation, and the F atoms are split over two sets of sites with occupancies of 0.59?(2) and 0.41?(2). The crystal structure features weak C-H?O and N-H?N inter-actions involving the carbonyl and cyano groups as acceptors.

| S-EPMC3254452 | biostudies-literature

(2S)-1,1-Dichloro-2-(2-chloro-phen-yl)-2-(4-chloro-phen-yl)ethane.

Project description:The title compound, C(14)H(10)Cl(4), is easily crystallized while the other enanti-omorph only forms an oil upon crystallization attempts. The title compound has a considerably higher density, ? ? 1.562?Mg?m(-3) compared to the racemic substance, ? ? 1.514?Mg?m(-3). This is supported by the fact there are two inter-molecular halogen-halogen contacts in the title compound compared with only one the racemic compound. The dihedral angle between the two phenyl rings is 76.83?(5)°

| S-EPMC2968283 | biostudies-literature

N-(2,6-Dichloro-phen-yl)-4-methyl-benzamide.

Project description:In the title compound, C(14)H(11)Cl(2)NO, the two aromatic rings are nearly orthogonal to each other [dihedral angle 79.7?(1)°], while the central amide core -NH-C(=O)- is nearly coplanar with the benzoyl ring [N-C-C-C torsion angles = -5.5?(3) and 1772.?(2)°]. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into C(4) chains propagating in [001].

| S-EPMC3213564 | 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