Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-Chloro-3-[(di-methyl-amino)-methyl-idene]thio-chroman-4-one.

ABSTRACT: The asymmetric unit of the title compound, C12H12ClNOS, contains three independent mol-ecules, with the thio-chroman ring adopting a sofa conformation in each one. The crystal structure features C-H?O inter-actions; one of the O atoms accepts three such bonds. Together, the hydrogen bonds give rise to a molecular tape propagating in [010].

SUBMITTER: Khan AY

PROVIDER: S-EPMC3790392 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

6-Chloro-3-[(di-methyl-amino)-methyl-idene]thio-chroman-4-one.

Khan Ashraf Y AY Fathima Nikhath N Kalashetti Mallikarjun B MB Begum Noor Shahina NS Khazi I M IM

Acta crystallographica. Section E, Structure reports online 20130907 Pt 10

The asymmetric unit of the title compound, C12H12ClNOS, contains three independent mol-ecules, with the thio-chroman ring adopting a sofa conformation in each one. The crystal structure features C-H⋯O inter-actions; one of the O atoms accepts three such bonds. Together, the hydrogen bonds give rise to a molecular tape propagating in [010]. ...[more]

PMID: 24098211

Similar Datasets

2-[(3,4-Di-chloro-benzyl-idene)amino]-4-methyl-phenol.

Project description:In the title compound, C14H11Cl2NO, the dihedral angle between the benzene rings is 15.36?(8)°. A phenol-imine-type intra-molecular O-H?N hydrogen bond generates an S(5) ring motif. In the crystal, a pair of weak C-H?O hydrogen bonds form an R 2 (1)(7) ring motif involving glide-plane-related mol-ecules. The mol-ecules linked via these inter-actions form chains along [101].

| S-EPMC3685100 | biostudies-literature

(E)-4-Chloro-2-{[4-(di-methyl-amino)-benzyl-idene]amino}-phenol.

Project description:In the title aromatic Schiff base compound, C15H15ClN2O, the mol-ecule exists in a trans conformation with respect to the C=N bond. The dihedral angle between the benzene rings is 14.49 (6)°. In the crystal, weak C-H⋯π inter-actions link mol-ecules into supra-molecular chains propagated along the a-axis direction.

| S-EPMC4011262 | biostudies-literature

(3-Chloro-phen-yl)[(E)-2-(1,3-di-thio-lan-2-yl-idene)hydrazinyl-idene]methyl 3-chloro-benzoate.

Project description:In the title compound, C17H12Cl2N2O2S2, the di-thia-cyclo-pentane ring has an envelope conformation with one of the methyl-ene C atoms as the flap. The chloro-phenyl rings make a dihedral angle of 82.63?(7)°. In the crystal, ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.547?(2)?Å] link the mol-ecules into inversion dimers. Weak non-classical C-H?X (X = O, N, Cl) inter-actions further consolidate the packing, forming a layer structure parallel to (110).

| S-EPMC3648247 | biostudies-literature

1-[4-(Di-methyl-amino)-benzyl-idene]-4-o-tolyl-thio-semicarbazide.

Project description:The asymmetric unit of the title compound, C17H20N4S, contains two independent mol-ecules, the main difference between them being the dihedral angles between the benzene rings [19.99?(17) and 9.72?(17)°]. The mol-ecules both have a trans conformation about the C=N double bond and intra-molecular C-H?S and N-H?N hydrogen bonds are observed in both mol-ecules. In the crystal, mol-ecules are linked by weak N-H?S hydrogen bonds with graph-set motif R 2 (2)(8). In each mol-ecule, all but one of the N atoms and both the S atoms are involved in hydrogen bonding.

| S-EPMC3685061 | biostudies-literature

Crystal structure of ethyl 5-acetyl-2-{[(di-methyl-amino)-methyl-idene]amino}-4-methyl-thio-phene-3-carboxyl-ate.

Project description:In the title thio-phene derivative, C13H18N2O3S, the dihedral angles between the thio-phene ring and the [(di-methyl-amino)-methyl-idene]amino side chain (r.m.s. deviation = 0.009 Å) and the -CO2 ester group are 3.01 (16) and 59.9 (3)°, respectively. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R 2 (2)(16) loops. The dimers are linked by another weak C-H⋯O inter-action, forming chains along [001]. In addition, weak C-H⋯π inter-actions are observed, which link the chains into (001) layers.

| S-EPMC4647409 | biostudies-literature

Crystal structure of 4-amino-5-chloro-2,6-di-methyl-pyrimidinium thio-phene-2,5-di-carboxyl-ate.

Project description:In the title salt, C6H9ClN3 (+)·C6H3O4S(-), the cations and anions are linked via O-H⋯O and N-H⋯O hydrogen bonds, forming R 6 (6)(37) ring motifs that are inter-connected with each other, producing sheets. Separate parallel inversion-related sheets are linked through N-H⋯N and π-π stacking inter-actions [centroid-centroid distance = 3.5414 (13) Å], forming double layers parallel to (101). Weak C-H⋯O and C-H⋯S hydrogen bonds, as well as C-H⋯π inter-actions, connect the double layers into a three-dimensional network.

| S-EPMC4992934 | biostudies-literature

Methyl 3-(pyridin-4-yl-methyl-idene)di-thio-carbazate.

Project description:There are two independent mol-ecules in the asymmetric unit of the title mol-ecule, C8H9N3S2, both of which exhibit an E conformation with the pyridine ring and di-thio-carbazate fragment located on opposite sides of the C=N bond. The pyridine ring and di-thio-carbazate group are approximately coplanar, with dihedral angles of 4.74?(1) and 8.77?(1)° between their planes in the two mol-ecules. In the crystal, mol-ecules are linked to each other via N-H?N hydrogen bonds, forming zigzag chains parallel to [10-1].

| S-EPMC3648245 | biostudies-literature

Diethyl 2-amino-5-[(E)-(furan-2-yl-methyl-idene)amino]-thio-phene-3,4-di-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(15)H(16)N(2)O(5)S, the azomethine adopts the E configuration. The two heterocyclic rings adopt an anti-periplanar orientation. The mean planes of the thio-phene and furan rings are twisted by 2.51?(4)°. The crystal structure exhibits inter-molecular N-H?O hydrogen bonding. ?-? stacking is also observed, the centroid-to-centroid distance being 3.770?(4)?Å.

| S-EPMC3009046 | biostudies-literature

(E)-3-[(Di-methyl-amino)-methyl-idene]-4-phenyl-1H-1,5-benzodiazepin-2(3H)-one.

Project description:The asymmetric unit of the title compound, C18H17N3O, consists of two independent mol-ecules, each having an E conformation with respect to the C=C bond between the benzodiazepinone and di-methyl-amine groups. In the crystal, the two independent mol-ecules are linked into a dimer by a pair of N-H⋯O hydrogen bonds.

| S-EPMC3998293 | biostudies-literature

5-Chloro-5''-[4-(di-methyl-amino)-benzyl-idene]-4'-[4-(di-methyl-amino)-phen-yl]-1',1''-di-methyl-dispiro-[indoline-3,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione.

Project description:The title compound, C34H38ClN5O2, has spiro links connecting the pyrrolidine ring and indole residue, as well as the piperidine and pyrrolidine rings. A half-chair conformation is found for the piperidine ring with the C atom connected to the spiro-C atom lying 0.738 (4) Å out of the plane of the remaining five atoms (r.m.s. deviation = 0.0407 Å). The methyl-ene C atom is the flap in the envelope conformation for the pyrrolidine ring. In the crystal, supra-molecular chains are sustained by alternating eight-membered {⋯HNCO}2 and 14-membered {⋯HC5O}2 synthons. Chains are connected into a three-dimensional network by (pyrrolidine-bound phenyl-meth-yl)C-H⋯π(pyrrolidine-bound phen-yl) edge-to-face inter-actions.

| S-EPMC4029217 | 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