Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-{[(5-nitro-thio-phen-2-yl)methyl-idene]amino}-phenol.

ABSTRACT: The title compound, C11H8N2O3S, is roughly planar; the di-hedral angle between the planes of the thio-phene and benzene rings is 8.38?(10)°. An intra-molecular O-H?N hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked into centrosymmetric dimers by pairs of O-H?O hydrogen bonds with an R 2 (2)(22) graph-set motif. Aromatic ?-? stacking inter-actions [centroid-centroid sep-ar-ations = 3.653?(3) and 3.852?(3)?Å] link the dimers into a three-dimensional network.

SUBMITTER: Kocak F

PROVIDER: S-EPMC4459297 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-{[(5-nitro-thio-phen-2-yl)methyl-idene]amino}-phenol.

Koçak Figen F Tanak Hasan H Ağar Erbil E Doğan Onur Erman OE Özdemir Namık N

Acta crystallographica. Section E, Crystallographic communications 20150523 Pt 6

The title compound, C11H8N2O3S, is roughly planar; the di-hedral angle between the planes of the thio-phene and benzene rings is 8.38 (10)°. An intra-molecular O-H⋯N hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked into centrosymmetric dimers by pairs of O-H⋯O hydrogen bonds with an R 2 (2)(22) graph-set motif. Aromatic π-π stacking inter-actions [centroid-centroid sep-ar-ations = 3.653 (3) and 3.852 (3) Å] link the dimers into a three-dimensional network. ...[more]

PMID: 26090201

Similar Datasets

2-Amino-5-nitro-N-[(E)-thio-phen-2-yl-methyl-idene]aniline.

Project description:In the title mol-ecule, C(11)H(9)N(3)O(2)S, the thio-phene and benzene rings form a dihedral angle of 17.68?(9)°. The thio-phene S atom and the imine N atom are syn with respect to each other. In the crystal, N-H?O and N-H?N hydrogen bonds connect mol-ecules, forming a two-dimensional network parallel to (10-1).

| S-EPMC3470223 | biostudies-literature

Crystal structure of 4-methyl-benzyl N'-[(thio-phen-2-yl)methyl-idene]hydrazinecarbodi-thio-ate.

Project description:In the title compound, C15H16N2S3 {systematic name: [({[(4-methyl-phen-yl)meth-yl]sulfan-yl}methane-thio-yl)amino][1-(thio-phen-2-yl)ethyl-idene]amine}, the central CN2S2 residue is almost planar (r.m.s. deviation = 0.0061 Å) and forms dihedral angles of 7.39 (10) and 64.91 (5)° with the thienyl and p-tolyl rings, respectively; the dihedral angle between these rings is 57.52 (6)°. The non-thione S atoms are syn, and with respect to the thione S atom, the benzyl group is anti. In the crystal, centrosymmetrically related mol-ecules self-associate via eight-membered {⋯HNCS}2 synthons. The dimeric aggregates stack along the a axis and are are consolidated into a three-dimensional architecture via methyl-C-H⋯π(benzene) and benzene-C-H⋯π(thien-yl) inter-actions.

| S-EPMC4518925 | biostudies-literature

4-Nitro-N-[(E)-thio-phen-2-yl-methyl-idene]aniline.

Project description:In the title compound, C(11)H(8)N(2)O(2)S, there is a twist in the mol-ecule, with the dihedral angle between the five- and six-membered rings being 31.77?(9)°. The nitro group is slightly twisted out of the plane of the benzene ring to which it is attached [O-N-C-C torsion angle = 9.0?(3)°]. The S and N atoms are syn. In the crystal, supra-molecular layers parallel to (-204) are formed by C-H?O and C-H?N inter-actions. These layers are connected into a three-dimensional architecture by ?-? inter-actions occurring between centrosymmetrically related benzene rings [centroid-centroid distance = 3.6020?(11)?Å].

| S-EPMC3394067 | biostudies-literature

(E)-4-Methyl-N-[(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

Project description:In the crystal structure of the title compound, C(12)H(10)N(2)O(2)S, the benzene and the 2-nitro-thio-phene rings make a dihedral angle of 7.47 (12)°. The dihedral angle between the nitro group and the attached ring is 1.9 (6)°.

| S-EPMC3393928 | biostudies-literature

2-Ethyl-N-[(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

Project description:In the title compound, C(13)H(12)N(2)O(2)S, the dihedral angle between the benzene and thio-phene rings is 36.72?(8)°. An inter-molecular C-H?? inter-action contributes to the stability of the crystal structure.

| S-EPMC3213459 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro-<i>N</i>-[(<i>E</i>)-(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

Project description:The title compound, C12H9N3O4S, synthesized by condensation of 5-nitro-thio-phene-2-carbaldehyde and 2-methyl-3-nitro-aniline, crystallizes in the ortho-rhom-bic space group P212121. In the mol-ecule, the aromatic benzene and thio-phene rings are twisted with respect to each other, making a dihedral angle of 23.16 (7)°. In the crystal, mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds into chains extending along the c-axis direction. Weak π-π stacking inter-actions along the a-axis direction provide additional stabilization of the crystal structure. The roles of the various inter-molecular inter-actions were clarified by Hirshfeld surface analysis, which reveals that the crystal packing is dominated by O⋯H (39%) and H⋯H (21.3%) contacts. The crystal studied was refined as a two-component inversion twin.

| S-EPMC7869546 | biostudies-literature

Crystal structure of 3-({[(thio-phen-2-yl)methyl-idene]hydrazin-yl}carbon-yl)pyridinium chloride dihydrate.

Project description:In the title compound, C11H10N3OS(+)·Cl(-)·2H2O, the organic cation exhibits a dihedral angle of 21.26?(8)° between the mean planes of the pyridine and thio-phene rings, and dihedral angles of 15.11?(9) and 6.49?(9)° between the mean planes of the hydrazide moiety and the pyridine and thio-phene rings, respectively. In the crystal, the organic cation, the chloride counter-anion and the two water mol-ecules of crystallization are linked through an intricate hydrogen-bonding network consisting of O-H?O, O-H?N, N-H?Cl, C-H?Cl, C-H?O, N-H?O, O-H?Cl and C-H?S inter-actions that consolidate a three-dimensional network.

| S-EPMC4186149 | biostudies-literature

3-[(Furan-2-yl-methyl-idene)amino]-1-(4-methyl-phen-yl)thio-urea.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(13)N(3)OS, which was obtained from a condensation reaction of N-(p-tol-yl)hydrazinecarbothio-amide and furfural. The dihedral angles between the mean planes of the tolyl ring and the (furan-2-yl-methyl-ene)hydrazine unit are 39.83?(8) and 48.95?(7)° in the two mol-ecules. The mol-ecules both exhibit an E configuration. In the crystal, inter-molecular N-H?N and N-H?S hydrogen bonds connect the two independent mol-ecules.

| S-EPMC3051554 | biostudies-literature

Crystal structure of 4-[(E)-(4-nitro-benzyl-idene)amino]-phenol.

Project description:The asymmetric unit of the title compound, C13H10N2O3, contains four independent mol-ecules (I, II, III and IV). Mol-ecule IV shows whole-mol-ecule disorder over two sets of adjacent sites in a 0.669?(10):0.331?(10) ratio. The dihedral angles between the aromatic rings are 32.30?(13)° in mol-ecule I, 2.24?(14)° in II, 41.61?(13)° in III, 5.0?(5)° in IV (major component) and 10.2?(3)° in IV (minor component). In the crystal, mol-ecules are linked into layers lying parallel to (024) by C-H?O and O-H?O inter-actions. The layers inter-act by C-H?? and weak aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.8476?(16), 3.725?(3) and 3.733?(5)?Å].

| S-EPMC4384620 | biostudies-literature

1-Benzyl-idene-amino-3-(4-methyl-phen-yl)thio-urea.

Project description:In the title compound, C(15)H(15)N(3)S, the almost planar 2-benzyl-idenehydrazinecarbothio-amide unit (r.m.s. deviation = 0.0351?Å) is aligned at a dihedral angle of 64.42?(6)° with respect to the plane of the tolyl ring. The mol-ecule exhibits an E configuration for the azomethine linkage. In the crystal, inter-molecular N-H?S hydrogen bonds about centers of inversion lead to the formation of dimers.

| S-EPMC3051669 | 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