Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-{(Z)-1-(2,4-Dichloro-phen-yl)-1-[2-(4-methyl-phen-oxy)eth-oxy]prop-1-en-2-yl}-1H-imidazol-3-ium nitrate.

ABSTRACT: In the title salt, C21H21Cl2N2O2(+)·NO3(-), the imidazole ring makes dihedral angles of 43.39?(14) and 10.9?(2)° with the 4-methyl-phenyl and 2,4-dichloro-phenyl rings, respectively. The mol-ecule adopts a Z conformation about the C=C double bond, which links the imidazole ring to the 4-methyl-phen-oxy unit via an eth-oxy chain. In the crystal, cations and anions are linked into chains by N-H?O and C-H?O hydrogen bonds.

SUBMITTER: Guo S

PROVIDER: S-EPMC3588376 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-{(Z)-1-(2,4-Dichloro-phen-yl)-1-[2-(4-methyl-phen-oxy)eth-oxy]prop-1-en-2-yl}-1H-imidazol-3-ium nitrate.

Guo Song S Hu Yong-Hong YH Luan Yuan-Yuan YY Wang Lu-Lu LL Yang Wen-Ge WG

Acta crystallographica. Section E, Structure reports online 20121205 Pt 1

In the title salt, C21H21Cl2N2O2(+)·NO3(-), the imidazole ring makes dihedral angles of 43.39 (14) and 10.9 (2)° with the 4-methyl-phenyl and 2,4-dichloro-phenyl rings, respectively. The mol-ecule adopts a Z conformation about the C=C double bond, which links the imidazole ring to the 4-methyl-phen-oxy unit via an eth-oxy chain. In the crystal, cations and anions are linked into chains by N-H⋯O and C-H⋯O hydrogen bonds. ...[more]

PMID: 23476414

Similar Datasets

1-{(Z)-1-[3-(4-Bromo-phen-oxy)prop-oxy]-1-(2,4-difluoro-phen-yl)prop-1-en-2-yl}-1H-1,2,4-triazol-4-ium nitrate.

Project description:In the title mol-ecular salt, C(20)H(19)BrF(2)N(3)O(2) (+)·NO(3) (-), the N atom at position 4 of the heterocyclic ring is protonated. The triazole ring makes dihedral angles of 96.6?(4) and 54.4?(3)° with the 4-bromo-phenyl and 2,4-difluoro-phenyl rings, respectively, and the mol-ecule adopts a Z conformation about the C=C double bond. In the crystal, cations and anions are linked by N-H?O and C-H?O hydrogen bonds.

| S-EPMC3393281 | biostudies-literature

1-{(1Z)-1-[3-(2,4-Dichloro-phen-oxy)prop-oxy]-1-(2,4-difluoro-phen-yl)prop-1-en-2-yl}-1H-1,2,4-triazole.

Project description:In the title compound, C(20)H(17)Cl(2)F(2)N(3)O(2), the triazole ring makes dihedral angles of 28.0?(3) and 72.5?(2)° with the 2,4-dichloro-pheny and 2,4-difluoro-phenyl rings, respectively, and the mol-ecule adopts a Z-conformation about the C=C double bond. In the crystal, C-H?O and C-H?N hydrogen bonds link the mol-ecules.

| S-EPMC3379359 | biostudies-literature

2,4-Dichloro-1-[1-(2,4-dichloro-benz-yl-oxy)eth-yl]benzene.

Project description:In the title compound, C(15)H(12)Cl(4)O, the dihedral angle between the least-squares planes of the two benzene rings is 82.6?(9)°. The dihedral angles between the COC mean plane of the -oxy group and the two benzene rings are 84.3?(5) and 10.8?(5)°. In the crystal, two weak ?-? inter-actions [centroid-centroid distances = 3.9989?(8) and 3.7912?(8)?Å] and a C-H?? inter-action are observed.

| S-EPMC2980264 | biostudies-literature

(2E)-1-(2,4-Dichloro-phen-yl)-3-(3,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(16)Cl(2)O(4), the dihedral angle between the benzene rings is 82.40?(4)°. The meth-oxy groups at both meta positions of the 3,4,5-trimeth-oxy-phenyl ring are slightly twisted from the aromatic ring [C-O-C-C = -166.60?(8) and -6.18?(13)°], whereas the meth-oxy group at the para position is almost perpendicular [C-O-C-C = 112.08?(9)°]. The ketone O atom is connected to the 2,4-dichloro-phenyl group through a C(ar)-C(ar)-C-O (ar = aromatic) torsion angle of -116.43?(9)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds into infinite chains along the b axis. The crystal structure also features C-H?? inter-actions.

| S-EPMC3344577 | biostudies-literature

1-{(1Z)-1-[6-(4-Chloro-phen-oxy)hex-y-l-oxy]-1-(2,4-difluoro-phen-yl)prop-1-en-2-yl}-1H-1,2,4-triazol-4-ium nitrate.

Project description:In the title compound, C(23)H(25)ClF(2)N(3)O(2) (+)·NO(3) (-), the triazole ring makes dihedral angles of 60.9?(4) and 25.0?(3)° with the 6-chloro-phenyl and 2,4-difluoro-phenyl rings, respectively. The mol-ecule adopts a Z configuration about the C=C double bond. In the crystal, the cations and anions are linked by N-H?O hydrogen bonds and weak C-H?O inter-actions.

| S-EPMC3201488 | biostudies-literature

2,4-Dichloro-6-[2-meth-oxy-4-(prop-2-en-1-yl)phen-oxy]-1,3,5-triazine.

Project description:The title compound, C(13)H(11)Cl(2)N(3)O(2), was obtained by the reaction of eugenol and cyanuric chloride. The dihedral angle between the benzene and triazine rings is 87.56?(4)°. Two C atoms of the allyl group are disordered over two sites in a 0.72?(2):0.28?(2) ratio.

| S-EPMC3009022 | biostudies-literature

Imaza-lil: 1-[2-(2,4-dichloro-phen-yl)-2-(prop-2-en-yloxy)eth-yl]-1H-imidazole.

Project description:In the title compound, C(14)H(14)Cl(2)N(2)O, the imidazole ring is almost parallel to the benzene ring, the dihedral angle between them being 7.3?(2)°. In the crystal, there is an inter-molecular C-Cl?? inter-action (Cl?centroid = 3.36?Å and C-Cl?centroid = 89.2°). In addition, a Cl?Cl contact of 3.411?(1)?Å and an inter-molecular C-H?N hydrogen bond are observed. These inter-actions contribute to the stabilization of the crystal packing.

| S-EPMC3120538 | biostudies-literature

1-(2,4-Dichloro-phen-yl)-3-[4-(dimethyl-amino)phen-yl]prop-2-enone.

Project description:In the title compound, C(17)H(15)Cl(2)NO, the dimethyl-amino-phenyl group is close to coplanar with the central propenone group [dihedral angle = 13.1?(1)° between the mean planes], while the dichloro-phenyl group is twisted from the plane [dihedral angle = 64.0?(1)°]. In the crystal, C-H?O and weak C-H?? inter-actions are formed between mol-ecules.

| S-EPMC2969683 | biostudies-literature

1-(2,4-Dichloro-phen-yl)-3-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title compound, C(16)H(12)Cl(2)O, adopts an E configuration. The dihedral angle between the two benzene rings is 42.09?(5)°. In the crystal structure, mol-ecules are linked into a three-dimensional framework by weak C-H?O inter-actions and by C-H?? inter-actions involving the methyl-phenyl ring.

| S-EPMC2961235 | biostudies-literature

(Dimeth-oxy-phosphor-yl)(furan-2-yl)methyl 2-(2,4-dichloro-phen-oxy)acetate.

Project description:In the title compound, C(15)H(15)Cl(2)O(7)P, the benzene and furan rings form a dihedral angle of 73.54?(1)°. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into layers parallel to (100).

| S-EPMC3009241 | 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