Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis((E)-2-{5,5-di-methyl-3-[4-(1H-1,2,4-triazol-1-yl-?N (4))styr-yl]cyclo-hex-2-enyl-idene}malono-nitrile)-diiodido-mercury(II).

ABSTRACT: In the title complex, [HgI2(C21H19N5)2], the Hg(II) ion is located on a twofold rotation axis and is coordinated by two I atoms and two N atoms from two (E)-2-{5,5-di-methyl-3-[4-(1H-1,2,4-triazol-1-yl)styr-yl]cyclo-hex-2-enyl-idene}malono-nitrile ligands in a distorted tetra-hedral geometry. In the crystal, the mol-ecules are linked by inter-molecular ?-? inter-actions between the triazole and benzene rings [centroid-centroid distance = 3.794?(3)?Å] into a band extending in [010]. These bands are further connected by C-H?N hydrogen bonds into a two-dimensional network parallel to (100).

SUBMITTER: Wang LK

PROVIDER: S-EPMC3790361 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis((E)-2-{5,5-di-methyl-3-[4-(1H-1,2,4-triazol-1-yl-κN (4))styr-yl]cyclo-hex-2-enyl-idene}malono-nitrile)-diiodido-mercury(II).

Wang Lian-Ke LK Zhu Wei-Ju WJ Zhou Hong-Ping HP

Acta crystallographica. Section E, Structure reports online 20130921 Pt 10

In the title complex, [HgI2(C21H19N5)2], the Hg(II) ion is located on a twofold rotation axis and is coordinated by two I atoms and two N atoms from two (E)-2-{5,5-di-methyl-3-[4-(1H-1,2,4-triazol-1-yl)styr-yl]cyclo-hex-2-enyl-idene}malono-nitrile ligands in a distorted tetra-hedral geometry. In the crystal, the mol-ecules are linked by inter-molecular π-π inter-actions between the triazole and benzene rings [centroid-centroid distance = 3.794 (3) Å] into a band extending in [010]. These bands a ...[more]

PMID: 24098183

Similar Datasets

Bis((E)-2-{3-[4-(1H-imidazol-1-yl-?N (3))styr-yl]-5,5-di-methyl-cyclo-hex-2-enyl-idene}malono-nitrile)-diiodido-mercury(II).

Project description:In the title compound, [HgI2(C22H20N4)2], the Hg(II) cation is situated on a twofold rotation axis and is coordinated by two iodide anions and two imidazolyl N atoms in a distorted tetra-hedral geometry. In the crystal, C-H?I inter-actions link the mol-ecules into chains extending in [010], which are further linked into sheets parallel to (100) through C-H?N hydrogen bonding inter-actions.

| S-EPMC3790356 | biostudies-literature

(E)-2-{3-[4-(Diphenyl-amino)styr-yl]-5,5-dimethyl-cyclo-hex-2-enyl-idene}-malono-nitrile.

Project description:In the title compound, C(31)H(27)N(3), the cyclo-hexene ring has an envelope configuration. In the crystal structure, there is an 34 Å(3) void around the inversion center, but the low electron density (0.13 e Å(-3)) in the difference Fourier map suggests no solvent mol-ecule occupying this void. No hydrogen bonding is found in the crystal structure.

| S-EPMC2977807 | biostudies-literature

2-(3-Cyano-4-methyl-5,5-diphenyl-5H-furan-2-yl-idene)malono-nitrile.

Project description:The title compound, C21H13N3O, crystallizes with two independent molecules with similar conformations per asymmetric unit. The dihydrofuran rings are essentially planar with maximum deviations of 0.017?(1) and 0.006?(1)?Å for the O atoms. The dihedral angles between the di-hydro-furan ring and the attached phenyl rings are 79.90?(6) and 82.07?(6)° in one mol-ecule and 79.36?(6) and 72.26?(6)° in the other. In the crystal, the molecules are linked by weak C-H?? and C-H?N inter-actions similar to those in other closely related crystals. The replacement of appended methyl by phenyl groups has not significantly affected the dihydrofuran ring structure or the crystal packing interactions.

| S-EPMC3884449 | biostudies-literature

2-{5,5-Dimethyl-3-[2-(pyridin-2-yl)ethen-yl]cyclo-hex-2-enyl-idene}propane-dinitrile.

Project description:The mol-ecule of the title compound, C(18)H(17)N(3), with the exception of the -C(CH(3))(2) group, is nearly planar [maximum deviation: 0.208 (4), r.m.s. deviation 0.099 (6) Å] and the disubstituted C atom is displaced by 0.679 (2) Å from the mean plane through the remaining non-H atoms. In the crystal, the packing is stabilized by weak C-H⋯π inter-actions.

| S-EPMC3051543 | biostudies-literature

2-[4-(2-{5-tert-Butyl-2-chloro-3-[2-(3-pentyl-1,3-benzothia-zol-2-yl-idene)ethyl-idene]cyclo-hex-1-en-yl}ethen-yl)-3-cyano-5,5-dimethyl-furan-2-yl-idene]malono-nitrile.

Project description:In the title mol-ecule, C36H39ClN4OS, the non-aromatic part of the cyclo-hex-1-enyl ring and the attached tert-butyl group are disordered over two conformations with occupancy ratios of 0.52?(3):0.48?(3) and 0.53?(3):0.47?(3), respectively. The polyene chain single- and double-bond dimensions contrast with a closely related compound [Bouit et al. (2007 ?). Chem. Mater.19, 5325-5335] with an approximate 19° twist between donor and acceptor ends of the mol-ecule, related to the additional intra-molecular C-H?S inter-action. In the title compound, the mol-ecules pack into dimeric units about centres of symmetry utilizing weak C-H?N(cyano) and C-H?O attractive inter-actions, building both chain and ring motifs about the centres [R2(2)(8) and R2(2)(9)]. Adjacent dimeric sets then form a herringbone configuration.

| S-EPMC3588378 | biostudies-literature

2-(1-Methyl-2-oxoindolin-3-yl-idene)malono-nitrile.

Project description:The title mol-ecule, C12H7N3O, is almost planar, with an r.m.s. deviation of 0.026 Å. No directional interactions could be detected in the crystal.

| S-EPMC3770372 | biostudies-literature

2-[(5-Methyl-thio-phen-2-yl)methyl-idene]malono-nitrile.

Project description:There are two independent molecules in the asymmetric unit of the title compound, C9H6N2S, which is an inter-mediate compound of a cardiovascular drug. The two molecules are nearly planar, displaying dihedral angles of 3.5 (2) and 5.7 (2)° between the thiophene ring and the malononitrile moiety. In the crystal, C-H⋯N inter-actions lead to the formation of a sheet structure that packs in a parallel fashion.

| S-EPMC3772448 | biostudies-literature

2-{4-[Bis(4-bromo-phen-yl)amino]-benzyl-idene}malono-nitrile.

Project description:In the crystal structure of the title compound, C22H13Br2N3, the two bromo-phenyl rings are rotated out of the plane of the central benzyl-idene ring by 68.7?(1) and 69.3?(1)°. Both cyano substituents are located nearly in the plane of the benzylidene ring, with the mean plane of the methylmalononitrile group being inclined to this ring by 5.8?(1)°. In the crystal, the mol-ecules are linked by weak C-H?N hydrogen bonds into layers parallel to the bc plane.

| S-EPMC4120592 | biostudies-literature

Diiodido[methyl 2-(quinolin-8-yl-oxy)-acetate-?N]mercury(II).

Project description:In the title mononuclear complex, [HgI(2)(C(12)H(11)NO(3))], the Hg(II) ion has a distorted trigonal-planar coordination sphere defined by two I(-) anions and the N atom of a methyl 2-(quinolin-8-yl-oxy)acetate ligand. In the crystal, face-to-face ?-? stacking inter-actions, with a centroid-centroid distance of 3.563?(9)?Å, are observed.

| S-EPMC3414123 | biostudies-literature

2-(3-Cyano-4-{3-[1-(2-hy-droxy-eth-yl)-3,3-dimethyl-1,3-di-hydro-indol-2-yl-idene]prop-2-en-yl}-5,5-dimethyl-5H-furan-2-yl-idene)malono-nitrile.

Project description:The title compound, C25H24N4O2, adopts a cisoid configuration and has twofold orientational disorder of the 2-hy-droxy-ethyl group. The mol-ecule is twisted from planarity so that the dihedral angle between the terminating indol-2-yl-idene and the furan-2-yl-idene moiety mean planes is 12.75?(7)°. Conformational disorder occurs at the indol-2-yl-idene N atom, which results in two orientations for the hy-droxy-ethyl group [occupancy ratio = 0.896?(2):0.104?(2)], and the hy-droxy O atom of the 2-hy-droxy-ethyl group is located over three sites [occupancy ratio = 0.548?(2):0.348?(2):0.104?(2)]. An intra-molecular C-H?O hydrogen bond involving the lowest occupancy hy-droxy O atom is observed. In the crystal, the mol-ecules pack in parallel dimeric sheets about centres of symmetry, utilizing O-H?N(cyano), C-H?N(cyano) and O-H?O hydrogen bonds, in two sets parallel to (02-1) and (021) planes.

| S-EPMC3914086 | 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