Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Rac-Methyl 2-(2-formyl-4-nitro-phen-oxy)hexa-noate.

ABSTRACT: In the racemic title compound, C(14)H(17)NO(6), the plane of the ester group of the methyl hexa-noate side chain makes a dihedral angle of 80.0?(2)° with the benzene ring, while the nitro group is approximately coplanar with the benzene ring [dihedral angle = 10.3?(2)°]. In the crystal, mol-ecules form weak aromatic C-H?O(nitro) hydrogen-bonding inter-actions, giving inversion dimers [graph set R(2) (2)(8)].

SUBMITTER: Song JS

PROVIDER: S-EPMC3344521 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

rac-Methyl 2-(2-formyl-4-nitro-phen-oxy)hexa-noate.

Song Jun-Song JS Wang De-Cai DC He Xue-Jun XJ Qiu Jiang-Kai JK Ou-Yang Ping-Kai PK

Acta crystallographica. Section E, Structure reports online 20120418 Pt 5

In the racemic title compound, C(14)H(17)NO(6), the plane of the ester group of the methyl hexa-noate side chain makes a dihedral angle of 80.0 (2)° with the benzene ring, while the nitro group is approximately coplanar with the benzene ring [dihedral angle = 10.3 (2)°]. In the crystal, mol-ecules form weak aromatic C-H⋯O(nitro) hydrogen-bonding inter-actions, giving inversion dimers [graph set R(2) (2)(8)]. ...[more]

PMID: 22590283

Similar Datasets

rac-Methyl 4-azido-3-hydr-oxy-3-(2-nitro-phen-yl)butanoate.

Project description:In the title compound, C(11)H(12)N(4)O(5), the mean plane through the nitro substituent on the benzene ring is inclined to the benzene mean plane by 85.8?(2)°, which avoids steric inter-actions with the ortho substituents. The hydr-oxy group is involved in bifurcated hydrogen bonds. The first is an intra-molecular O-H?O hydrogen bond, involving the ester carbonyl O atom, which gives rise to the formation of a boat-like hydrogen-bonded chelate ring. The second is an inter-molecular O-H?N hydrogen bond involving the first N atom of the azide group of a symmetry-related mol-ecule. In the crystal structure this leads to the formation of a polmer chain extending in the c-axis direction.

| S-EPMC2968186 | biostudies-literature

6-(4-Nitro-phen-oxy)hexa-nol.

Project description:The title compound, C(12)H(17)NO(4), features an almost planar mol-ecule (r.m.s. deviation for all non-H atoms = 0.070?Å). All methyl-ene C-C bonds adopt an anti-periplanar conformation. In the crystal structure the mol-ecules lie in planes parallel to (12) and the packing is stabilized by O-H?O hydrogen bonds.

| S-EPMC2969679 | biostudies-literature

Methyl (E)-3-(2-formyl-phen-oxy)acrylate.

Project description:In the title compound, C11H10O4, the methyl acrylate sub-stituent adopts an extended E conformation with all torsion angles close to 180°. The conformation of the keto group with respect to the olefinic double bond is typically S-trans. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) graph-set motif. The dimers are further linked via C-H?O hydrogen bonds, forming chains along [001], which enclose R 3 (2)(16) graph-set ring motifs. The keto group O atomaccepts two C-H?O interactions.

| S-EPMC4051041 | biostudies-literature

(S)-2-[(2R,3S)-2-Ammonio-3-hydr-oxy-3-(4-nitro-phen-yl)propanamido]-4-methyl-penta-noate monohydrate.

Project description:The structure of the title compound, C(15)H(21)N(3)O(6)·H(2)O, is of inter-est with respect to assumed anti-cancer activity. The title mol-ecules are linked through inter-molecular O-H?O hydrogen-bonded chains along the a axis. These chains are connected by inter-molecular N-H?O hydrogen bonds through the crystallographic screw axis along [010], forming layers, which are stabilized by other N-H?O bonds with water O atoms as acceptors and O-H?O bonds with water H atoms as donors. The H atoms of the protonated amino cation are also involved in inter-molecular N-H?O bonding inter-actions.

| S-EPMC2960037 | biostudies-literature

2-(4-Methyl-phen-oxy)-5-nitro-pyridine.

Project description:The title mol-ecule, C(12)H(10)N(2)O(3), is twisted, the dihedral angle between the rings being 61.16?(13)°. The nitro group is approximately coplanar with the pyridine ring to which it is attached [O-N-C-C torsion angle = -178.1?(3)°]. Supra-molecular chains along [010] and mediated by C-H?O and ?-? [centroid(pyrid-yl)-(benzene) distance = 3.8259?(18)?Å] contacts feature in the crystal packing.

| S-EPMC3247466 | biostudies-literature

2-Methyl-2-(4-nitro-phen-oxy)propanoic acid.

Project description:The title compound, C(10)H(11)NO(5), is of inter-est with respect to its anti-dyslipidemic activity. It was prepared by reaction of 4-nitro-phenol with ethyl 2-bromo-2-methyl-propionate followed by ethyl ester hydrolysis. In the crystal, mol-ecules are linked into centrosymmetric dimers by inter-molecular O-H?O hydrogen bonds and the dimers are connected into chains by weak C-H?O inter-actions. The packing is further stabilized by offset ?-? inter-actions between adjacent benzene rings with a centroid-centroid distance of 3.8643?(17)?Å.

| S-EPMC2960050 | biostudies-literature

(E)-Methyl 2-[(2-formyl-6-meth-oxy-phen-oxy)meth-yl]-3-phenyl-acrylate.

Project description:The title compound, C(19)H(18)O(5), crystallizes with two independent mol-ecules (A and B) in an asymmetric unit in both of which the two aromatic rings are in a bis-ectional orientation as evidenced by the dihedral angle between them [41.7?(1)° in mol-ecule A and 35.6?(1)° in mol-ecule B]. Both mol-ecules adopt an E configuration with respect to the C=C bond. An intra-molecular C-H?O hydrogen-bond occurs in mol-ecule A. The crystal packing features inter-molecular C-H?O inter-actions.

| S-EPMC3254561 | biostudies-literature

(Z)-Methyl 3-(2,4-dichloro-phen-yl)-2-[(2-formyl-phen-oxy)meth-yl]acrylate.

Project description:In the title compound, C(18)H(14)Cl(2)O(4), the mean planes of the methyl acrylate unit and the phenyl ring of the benzaldehyde are approximately orthogonal to each other, making a dihedral angle of 83.31?(6)°. The O atom of the aldehyde group is displaced significantly from the phenyl ring plane by 0.226?(2)?Å. The methyl acrylate group adopts an E conformation. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(24) loops.

| S-EPMC3201315 | biostudies-literature

trans-4-[(2,6-Dimethyl-phen-oxy)methyl]cyclo-hexa-necarboxylic acid.

Project description:The title compound, C(16)H(22)O(3), is a useful inter-mediate in the synthesis of poly(amido-amine) dendrimers. The cyclo-hexane ring adopts a chair conformation. In the crystal structure, mol-ecules are linked into centrosymmetric dimers by pairs of O-H?O hydrogen bonds.

| S-EPMC2960144 | biostudies-literature

Bifenox: methyl 5-(2,4-di-chloro-phen-oxy)-2-nitro-benzoate.

Project description:In the title compound, the herbicide bifenox, C14H9Cl2NO5, the dihedral angle between the dichlorobenzene and nitro-benzene rings is 78.79?(14)°. In the crystal, C-H?O hydrogen bonds give rise to a three-dimensional network structure in which there are both a ?-? inter-action [ring centroid separation = 3.6212?(16)?Å] and a C-Cl?? inter-action [Cl?ring centroid = 3.4754?(8)?Å]. In addition, short Cl?Cl contacts [3.3767?(11) and 3.3946?(11)?Å] are present.

| S-EPMC3793716 | 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