Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Bis(4-methoxy-phen-yl)imidazolidium chloride monohydrate.

ABSTRACT: The asymmetric unit of the title compound, C(17)H(17)N(2)O(2) (+)·Cl(-)·H(2)O, contains one-half of the cation, one-half of a water mol-ecule and a chloride anion. The complete cation is generated by crystallographic two-fold symmetry, with one C atom lying on the rotation axis. The O and Cl atoms have site symmetry 2. The imidazolidium ring is oriented at a dihedral angle of 4.15?(3)° with respect to the 4-methoxy-phenyl ring and an intramolecular C-H?O interaction occurs. In the crystal structure, inter-molecular O-H?Cl and C-H?Cl hydrogen bonds link the mol-ecules. There is a ?-? contact between the imidazolidium and 4-methoxy-phenyl rings [centroid-to-centroid distance = 3.625(3?Å]. There is also a C-H?? contact between the methyl group and the 4-methoxy-phenyl ring.

SUBMITTER: Wan Y

PROVIDER: S-EPMC2959710 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1,3-Bis(4-methoxy-phen-yl)imidazolidium chloride monohydrate.

Wan Yu Y Xin Haiqiang H Chen Xiumei X Xu Huahong H Wu Hui H

Acta crystallographica. Section E, Structure reports online 20081022 Pt 11

The asymmetric unit of the title compound, C(17)H(17)N(2)O(2) (+)·Cl(-)·H(2)O, contains one-half of the cation, one-half of a water mol-ecule and a chloride anion. The complete cation is generated by crystallographic two-fold symmetry, with one C atom lying on the rotation axis. The O and Cl atoms have site symmetry 2. The imidazolidium ring is oriented at a dihedral angle of 4.15 (3)° with respect to the 4-methoxy-phenyl ring and an intramolecular C-H⋯O interaction occurs. In the crystal struct ...[more]

PMID: 21581019

Similar Datasets

3,5-Bis(4-methoxy-phen-yl)-1H-1,2,4-triazole monohydrate.

Project description:In the title compound, C(16)H(15)N(3)O(2)·H(2)O, the two benzene rings and the triazole ring lie almost in the same plane, the triazole ring forming dihedral angles of 5.07?(9) and 5.80?(8)° with the benzene rings. In the crystal, there are three relatively strong inter-molecular O-H?N and N-H?O hydrogen bonds, which lead to the formation of a one-dimensional double chain running parallel to the a axis. Weak ?-? inter-actions between the benzene rings of neighboring chains with a centroid-centroid distance of 3.893?(4)?Å result in the formation of layers parallel to the ac plane.

| S-EPMC2969559 | biostudies-literature

trans-Bis[1,3-bis-(2-methoxy-phen-yl)triazenido]dimethano-lcadmium(II).

Project description:In the title compound, [Cd(C(14)H(14)N(3)O(2))(2)(CH(3)OH)(2)], each cadmium(II) center is six-coordinated by an N atom and an O atom of two 1,3-bis-(2-methoxy-phen-yl)triazene ligands and by the O atoms of two methanol mol-ecules. The distorted octa-hedral coordination geometry of the Cd atom has two N and two O atoms in the equatorial plane, and two O atoms in axial positions. The complex is stabilized by intra-molecular O-H?O and O-H?N hydrogen bonds. In the crystal structure the complexes are linked into chains via inter-molecular C-H?? stacking inter-actions. One of the methanol C atoms is disordered with ouccupancies of 0.7:0.3.

| S-EPMC2968540 | biostudies-literature

(Methoxy-carbon-yl)hydrazinium chloride monohydrate.

Project description:In the title compound, C(2)H(7)N(2)O(2) (+)·Cl(-)·H(2)O, the non-H atoms of the cation are approximately coplanar. The organic cations, chloride ions and water mol-ecules are linked into a two-dimensional network parallel to the bc plane by N-H?O, N-H?Cl and O-H?Cl hydrogen bonds.

| S-EPMC2959714 | biostudies-literature

1,3-Bis(4-tert-butyl-benz-yl)-4,5-dihydro-imidazolium chloride monohydrate.

Project description:In the title compound, C(25)H(35)N(2) (+)·Cl(-)·H(2)O, the imidazolidine ring adopts a twisted conformation, with a pseudo-twofold axis passing through the N-C-N carbon and the opposite C-C bond. The N-C-N fragment of the imidazolidine ring shows some degree of both double- and single-bond character due to partial electron delocalization. One of the tert-butyl groups is disordered over two conformations with occupancies of 0.714?(8) and 0.286?(8). In the crystal, O-H?Cl and C-H?O hydrogen bonds help to establish the packing.

| S-EPMC2968238 | biostudies-literature

2-(Furan-2-yl)-1,3-bis(furan-2-ylmeth-yl)-1H-benzimidazol-3-ium chloride monohydrate.

Project description:The title hydrated salt, C(21)H(17)N(2)O(3) (+)·Cl(-)·H(2)O, exhibits disorder in one of the furan rings. The major and minor components have a refined occupancy ratio of 0.844?(19):0.156?(19). The structure displays intermolecular hydrogen bonding involving the water molecule and the chloride anion. Close intermolecular C-H?Cl and C-H?(furan ring) inter-actions complete the hydrogen bonding.

| S-EPMC3470365 | biostudies-literature

rac-2-Bromo-3-eth-oxy-1,3-bis-(4-methoxy-phen-yl)propan-1-one.

Project description:In the racemic (S,S/R,R) title compound, C(19)H(21)BrO(4), the two benzene rings are almost coplanar to each other, forming a dihedral angle of 3.58 (10)°. The crystal packing is strengthened by inter-molecular Br-O [2.9800 (16) Å] short contacts, which link the molecules into infinite one-dimensional chains along [001].

| S-EPMC2967939 | biostudies-literature

1,3-Bis(2,6-diisopropyl-phen-yl)-1H-imidazol-3-ium chloride dichloro-methane disolvate.

Project description:In the title compound, C(27)H(37)N(2) (+)·Cl(-)·2CH(2)Cl(2), the cation and the anion are each located on a crystallographic mirror plane. Both of the dichloro-methane solvent mol-ecules show a disorder across a mirror plane over two equally occupied positions. Additionally, one isopropyl group is also disordered. In the crystal, the cations are connected to the chloride ions via C-H?Cl hydrogen bonds.

| S-EPMC3379413 | biostudies-literature

1,3-Bis(4-bromo-phen-yl)imidazolium chloride dihydrate.

Project description:In the title hydrated salt, C(15)H(11)Br(2)N(2) (+)·Cl(-)·2H(2)O, the complete imidazolium cation is generated by a crystallographic twofold axis, with one C atom lying on the axis. The chloride ion and both water mol-ecules of crystallization also lie on a crystallographic twofold axis of symmetry. The cation is non-planar, the dihedral angle formed between the central imidazolium and benzene rings being 12.9?(3)°; the dihedral angle between the symmetry-related benzene rings is 25.60?(13)°. In the crystal, O-H?Cl hydrogen bonds result in supra-molecular chains along c mediated by eight-membered {?HOH?Cl}(2) synthons. These are consolidated by C-H?O and ?-? [centroid-centroid distance = 3.687?(3)?Å] inter-actions.

| S-EPMC2979370 | biostudies-other

Crystal structure of bis-[1,3-bis-(2,6-diiso-propyl-phen-yl)imidazol-2-yl-idene]silver(I) chloride tetrahydro-furan monosolvate.

Project description:In the title salt, [Ag(C27H36N2)2]Cl·C4H8O, the Ag(I) atom is coordinated by two 1,3-bis-(2,6-di-methyl-phen-yl)imidazol-2-yl-idene ligands. The imidazole rings are inclined to one another by 46.69?(13)° and the benzene rings in each ligand are almost normal to the imdazole ring to which they are attached, with dihedral angles varying from 82.39?(13) to 88.27?(12)°. There are C-H?? inter-actions present in the cation, involving the two ligands, and the solvent mol-ecule is linked to the cation via a C-H?O hydrogen bond. In the crystal, mol-ecules are linked by trifurcated C-H?(Cl,Cl,Cl) hydrogen bonds, forming slabs parallel to (101). One isopropyl group is disordered over two sets of sites with an occupancy ratio of 0.447?(17):0.553?(17) and the THF mol-ecule is disordered over two positions with an occupancy ratio of 0.589?(6):0.411?(6).

| S-EPMC4420118 | biostudies-literature

1,3-Bis(2-ethoxy-phen-yl)triazene.

Project description:The title compound, C(16)H(19)N(3)O(2), exhibits a trans geometry about the N=N double bond in the triazene unit in the solid state, and individual mol-ecules are close to planar with r.m.s. deviations from planarity of 0.065 Å and 0.242 Å for the two independent molecules in the asymmetric unit. Distinct inter-molecular N-H⋯N hydrogen bonds lead to the formation of dimers with an R(2) (2)(8) graph-set motif. The steric demands of the eth-oxy groups in the ortho position prevent a coplanar arrangement of the two mol-ecules in the dimers and these instead consist of two inter-locked mol-ecules that are related by a non-crystallographic pseudo-twofold rotation axis. Weak C-H⋯π inter-actions between the CH groups and the aromatic phenyl rings also occur.

| S-EPMC2969009 | 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