Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Dimethyl 4,5-dichlorobenzene-1,2-dicarboxyl-ate.

ABSTRACT: In the title compound, C(10)H(8)Cl(2)O(4), the two Cl atoms and one of the meth-oxy-carbonyl groups are almost coplanar [maxi-mum derivation = 0.035?(2)?Å] with the benzene plane, and the other meth-oxy-carbonyl group exhibits an almost orthogonal disposition relative to the benzene plane, with a dihedral angle of 84.82?(3)° between the planes. In the crystal, the molecules are connected into a chain propagating along the [011] direction through nonclassical C-H?O hydrogen bonds.

SUBMITTER: Sun Y

PROVIDER: S-EPMC3297893 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Dimethyl 4,5-dichlorobenzene-1,2-dicarboxyl-ate.

Sun Yongling Y

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

In the title compound, C(10)H(8)Cl(2)O(4), the two Cl atoms and one of the meth-oxy-carbonyl groups are almost coplanar [maxi-mum derivation = 0.035 (2) Å] with the benzene plane, and the other meth-oxy-carbonyl group exhibits an almost orthogonal disposition relative to the benzene plane, with a dihedral angle of 84.82 (3)° between the planes. In the crystal, the molecules are connected into a chain propagating along the [011] direction through nonclassical C-H⋯O hydrogen bonds. ...[more]

PMID: 22412696

Similar Datasets

Dimethyl 2-methyl-1,2-dihydro-quinoline-2,4-dicarboxyl-ate.

Project description:In the crystal of the title compound, C(14)H(15)NO(4), pairs of inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric R(2) (2)(10) dimers. These dimers are further connected via inter-molecular C-H⋯O hydrogen bonds, forming a three-dimensional network. The heterocyclic ring adopts a twisted conformation.

| S-EPMC3052156 | biostudies-literature

Bis(benzyl-aminium) 4,5-dichloro-benzene-1,2-dicarboxyl-ate monohydrate.

Project description:In the structure of the title salt, 2C(7)H(10)N(+)·C(8)H(2)Cl(2)O(4) (2-)·H(2)O, the two benzyl-aminium anions have different conformations, one being essentially planar and the other having the side chain rotated out of the benzene plane [minimum ring to side-chain C-C-C-N torsion angles = -3.6?(6) and 50.1?(5)°, respectively]. In the 4,5-dichloro-phthalate dianion, the carboxyl-ate groups make dihedral angles of 23.0?(2) and 76.5?(2)° with the benzene ring. In the crystal, aminium N-H?O and water O-H?O hydrogen-bonding associations with carboxyl-ate O-atom acceptors give a two-dimensional duplex sheet structure which extends along the (011) plane. Weak ?-? inter-actions are also present between the benzene ring of the dianion and one of the cation rings [minimum ring centroid separation = 2.749?(3)?Å].

| S-EPMC3379483 | biostudies-literature

Dimethyl 6-acetyl-2-methyl-1,2-dihydroquinoline-2,4-dicarboxyl-ate.

Project description:In the title compound, C(16)H(17)NO(5), the dihydro-pyridine ring adopts a sofa conformation. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains running along the b axis.

| S-EPMC3295408 | biostudies-literature

Dimethyl hydrazine-1,2-dicarboxyl-ate-triphenyl-phosphine oxide (1/1).

Project description:In the crystal structure of the title compound, C(4)H(8)N(2)O(4)·C(18)H(15)OP, two triphenyl-phosphine oxide mol-ecules and two dimethyl hydrazine-1,2-dicarboxyl-ate mol-ecules are connected via N-H⋯O hydrogen bonds of moderate strength and are related via a twofold rotational axis. Weak C(ar)-H⋯ O contacts strengthen the crystal structure.

| S-EPMC3151943 | biostudies-literature

Dimethyl cis-2-methyl-3-p-tolyl-isoxazolidine-4,5-dicarboxyl-ate.

Project description:In the mol-ecule of the title compound, C(15)H(19)NO(5), the isoxazole ring adopts an envelope conformation. In the crystal structure, weak inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules, in which they may be effective in the stabilization of the structure.

| S-EPMC2968888 | biostudies-literature

Dimethyl 9-benzyl-3-cyano-9H-pyrrolo[1,2-a]benzimidazole-1,2-dicarboxyl-ate.

Project description:The title compound, C(22)H(17)N(3)O(4), was prepared through 1,3-dipolar cyclo-addition: the dihedral angle between the benzimidazole and benzene rings is 80.93?(6)°. The crystal structure is stabilized by weak ?-? inter-actions between the planar pyrrolobenzimidazole rings (r.m.s. deviation = 0.0293?Å) of neighbouring mol-ecules, forming chains along the c axis. The perpendicular distance is 3.47?(2)?Å and the centroid-centroid distances are in the range of 3.590?(3)-3.944?(3)?Å.

| S-EPMC2972134 | biostudies-literature

Dimethyl 8-acetyl-2-methyl-1,2-dihydro-quinoline-2,4-dicarboxyl-ate.

Project description:In the title compound, C(16)H(17)NO(5), the six-membered N-containing ring has a half-boat form; the spiro C atom deviates by 0.34 (2) Å from the plane (r.m.s. deviation = 0.051 Å) defined by the N and four aromatic C atoms. Intra-molecular N-H⋯O hydrogen bonding generates an S(6) ring motif and the dihedral angle between the mean plane though the S(6) ring and that through the five-atom half-boat plane is 3.39 (2)°. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds link mol-ecules into zigzag chains along [001] due to c-glide symmetry, and C-H⋯π inter-actions extend along [010].

| S-EPMC3052105 | biostudies-literature

Diethyl 4,5-diphenyl-3,6-bis-(trimethyl-sil-yl)benzene-1,2-dicarboxyl-ate.

Project description:In the title compound, C(30)H(38)O(4)Si(2), the two phenyl rings are twisted away from the central benzene ring by 70.28 (8) and 67.42 (7)°. The two Si atoms attached to the benzene ring deviate in opposite directions from the ring plane by 0.258 (3) and 0.206 (3) Å, respectively. One ethyl group is disordered over two conformations in a 0.568 (5):0.432 (5) ratio. The crystal packing exhibits weak inter-molecular C-H⋯O inter-actions.

| S-EPMC3152123 | biostudies-literature

Dimethyl 5,6,7-trimeth-oxy-2-methyl-1,2-dihydro-quinoline-2,4-dicarboxyl-ate.

Project description:In the title compound, C(17)H(21)NO(7), the dihydro-pyridine ring assumes a screw-boat conformation. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules, forming supra-molecular chains running along the b axis.

| S-EPMC3051996 | biostudies-literature

Dimethyl 6-bromo-2-methyl-1,2-di-hydro-quinoline-2,4-dicarboxyl-ate.

Project description:In the title compound, C(14)H(14)BrNO(4), the dihydro-pyridine ring adopts a screw-boat conformation. In the crystal, pairs of N-H⋯O hydrogen bonds link the mol-ecules into inversion R(2) (2)(10) dimers.

| S-EPMC3295485 | 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