Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(Cyclo-hexa-1,4-dien-yl)-2-(4-methoxy-phen-yl)-N,N-dimethyl-ethanaminium chloride.

ABSTRACT: In the title compound, C(17)H(24)NO(+)·Cl(-), the cyclo-hexa-1,4-diene ring, which is almost planar, with a maximum deviation of 0.024?(4)?Å from the mean plane, makes a dihedral angle of 66.4?(1)° with the benzene ring. In the crystal, inter-molecular N-H?Cl and C-H?Cl hydrogen bonds link the mol-ecules into an infinite chain along the b axis.

SUBMITTER: Lou WJ

PROVIDER: S-EPMC2977347 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(Cyclo-hexa-1,4-dien-yl)-2-(4-methoxy-phen-yl)-N,N-dimethyl-ethanaminium chloride.

Lou Wei-Jian WJ Hu Xiu-Rong XR

Acta crystallographica. Section E, Structure reports online 20090718 Pt 8

In the title compound, C(17)H(24)NO(+)·Cl(-), the cyclo-hexa-1,4-diene ring, which is almost planar, with a maximum deviation of 0.024 (4) Å from the mean plane, makes a dihedral angle of 66.4 (1)° with the benzene ring. In the crystal, inter-molecular N-H⋯Cl and C-H⋯Cl hydrogen bonds link the mol-ecules into an infinite chain along the b axis. ...[more]

PMID: 21583602

Similar Datasets

1-[(4,5-Dimethyl-cyclo-hexa-1,4-dien-1-yl)sulfon-yl]-4-methyl-benzene.

Project description:In the title mol-ecule, C(15)H(18)O(2)S, the dimethyl-cyclo-hexa-diene unit is slightly non-planar, having a folded conformation with the two double-bond planes forming a dihedral angle of 3.9?(6)°. Methyl groups of the dimethyl-cyclo-hexa-diene ring tilt away from each other, forming inter-nal C-C-C(Me) angles approximately 11° greater than the exterior angles.

| S-EPMC2960622 | biostudies-literature

4-[2-(Cyclo-hexa-1,4-dien-1-yl)eth-oxy]benzene-1,2-dicarbonitrile.

Project description:In the title compound, C(16)H(14)N(2)O, the dihedral angle between the aromatic rings is 70.23?(6)°. The linking chain has a zigzag conformation. In the crystal, mol-ecules are linked by weak inter-molecular C-H?N hydrogen bonds, forming a zigzag chain along the c axis.

| S-EPMC3247391 | biostudies-literature

(?-Cyclo-penta-dien-yl)[?-diethyl eth-yl(phen-yl)malonate]iron(II) hexa-fluorido-phosphate.

Project description:At 223?(2)?K, the complexed rings in the iron(II) complex cation of the title salt, [Fe(C(5)H(5))(C(15)H(20)O(4))]PF(6), are almost parallel [dihedral angle between planes = 4.10?(14)°]. Among the C atoms of the complexed arene ring, the quaternary C atom is located at the longest distance from the Fe atom. The F atoms of the PF(6) (-) anion were found to be equally disordered over two sites.

| S-EPMC2959750 | biostudies-literature

Crystal structure of dimethyl 2,5-bis-[(di-phen-oxy-phosphor-yl)-oxy]cyclo-hexa-1,4-diene-1,4-di-carboxyl-ate.

Project description:In the title compound, C34H30O12P2, which was synthesized via the esterification of dimethyl 2,5-dioxo-1,4-cyclo-hexa-nedi-carboxyl-ate with diphenyl chloro-phosphate, the mol-ecule has crystallographic inversion symmetry. The dihedral angles between the plane of the cyclo-hexa-1,4-diene ring and those of the two benzene rings of the substituent phosphate groups are 41.0?(1) and 89.5?(1)°, while that with the ester group is 3.1?(3)°. In the crystal, only weak inter-molecular C-H?O hydrogen bonds are present.

| S-EPMC4459327 | biostudies-literature

Dimethyl 1,4-dihydro-4-(4-methoxy-phen-yl)-2,6-dimethyl-pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(18)H(21)NO(5), the dihydro-pyridine ring adopts a flattened-boat conformation and its planar part forms a dihedral angle of 84.60?(2)° with the benzene ring. In the crystal, inter-molecular N-H?O and C-H?O hydrogen bonds result in the formation of zigzag layers parallel to (001). These layers are inter-connected via C-H?? inter-actions.

| S-EPMC2983583 | biostudies-literature

(S)-1-Methoxy-carbonyl-2-(4-nitro-phen-yl)ethanaminium chloride.

Project description:The title compound, C(10)H(13)N(2)O(4) (+)·Cl(-), comprises a Cl(-) anion and a protonated aminium cation. The crystal packing is stabilized by cation-anion N-H?Cl hydrogen bonds and N-H?O hydrogen bonds, building an infinite two-dimensional network parallel to the (001) plane. The S absolute configuration at the chiral center was deduced from the synthetic pathway and confirmed by the X-ray analysis.

| S-EPMC2962090 | biostudies-other

Phen-yl(2,4,5-triphenyl-cyclo-penta-1,4-dien-1-yl)methanone.

Project description:The title compound, C(30)H(22)O, does not form face-to-face ?-? inter-actions despite the presence of four phenyl rings within the compound. Instead weak C-H?? inter-actions occur between adjacent mol-ecules, with C?C contact distances in the range 3.633?(4)-3.974?(4)?Å. The ketone O atom also takes part in a weak C-H?O inter-action. The three pendant phenyl rings are twisted relative to the central cyclopentadiene ring by 17.82?(17), 29.63?(14) and 61.57?(9)°, while the phenylmethanone is nearly orthogonal, the angle between planes being 87.77?(9)°.

| S-EPMC3152139 | biostudies-other

(η-Cyclo-penta-dien-yl)[(1,2,3,4,4a,12a-η)-naphtho-[2,3-b][1,4]benzodioxine]iron(II) hexa-fluoridophosphate.

Project description:At 296 (2) K, both complexed rings in the iron(II) complex cation of the title salt, [Fe(C(5)H(5))(C(16)H(10)O(2))]PF(6), are almost parallel [dihedral angle between planes = 2.4 (3)°]. The quaternary C atoms of the complexed arene ring are located at the longest distance from the Fe atom, with Fe-C distances of 2.112 (4) and 2.105 (3) Å, which are slightly longer than the average Fe-C distance for this ring (2.083 Å). The Fe ion is located 1.660 (1) and 1.543 (1) Å, respectively, from the cyclo-penta-dienyl and the complexed arene ring.

| S-EPMC3007910 | biostudies-literature

(?-Cyclo-penta-dien-yl)(?-mesitylamine)ruthenium(II) hexa-fluorido-phosphate.

Project description:The title compound, [Ru(?(5)-C(5)H(5)){?(6)-C(6)H(2)(CH(3))(3)NH(2)}]PF(6), contains a sandwich complex with a mesitylamine unit which is significantly non-planar at the ipso-carbon of the amino group due to repulsive electronic effects with Ru. The ipso-carbon deviates by 0.107?(3)?Å from the least-squares plane of the remaining five benzene ring atoms, which show an r.m.s. deviation of 0.005?Å. N-H?F hydrogen-bonding interactions help to consolidate the crystal packing.

| S-EPMC2969571 | biostudies-literature

1-[5-(3-Chloro-phen-yl)-2-methyl-3-thi-en-yl]-3,3,4,4,5,5-hexa-fluoro-2-(2-methoxy-phen-yl)-cyclo-pent-1-ene.

Project description:The title compound, C(23)H(15)ClF(6)OS, has thienyl and phenyl-ene substituents on the double-bond C atoms of the envelope-shaped cyclo-pentenyl ring. The aromatic systems are aligned at 55.3?(4) (thien-yl) and 60.8?(7)° (phenyl-ene) with respect to the planar C-C=C-C portion of the main central cyclo-pentenyl ring.

| S-EPMC2977783 | 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