Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2E)-2-(1,3-Benzo-thia-zol-2-yl)-3-(di-methyl-amino)-prop-2-ene-nitrile.

ABSTRACT: The mol-ecular conformation of title compound, C12H11N3S, is almost planar [maximum deviation = 0.063 (2) Å]; an intra-molecular C-H⋯N hydrogen bond is noted. In the crystal, mol-ecules inter-act with each other via π-π stacking inter-actions between thia-zole rings [centroid-centroid distance = 3.7475 (9) Å] and methyl-H⋯π(C6) inter-actions, forming columns along the a axis.

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC3914091 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(2E)-2-(1,3-Benzo-thia-zol-2-yl)-3-(di-methyl-amino)-prop-2-ene-nitrile.

Mohamed Shaaban K SK Akkurt Mehmet M Kariuki Benson M BM Ali Ali M AM Albayati Mustafa R MR

Acta crystallographica. Section E, Structure reports online 20131214 Pt 1

The mol-ecular conformation of title compound, C12H11N3S, is almost planar [maximum deviation = 0.063 (2) Å]; an intra-molecular C-H⋯N hydrogen bond is noted. In the crystal, mol-ecules inter-act with each other via π-π stacking inter-actions between thia-zole rings [centroid-centroid distance = 3.7475 (9) Å] and methyl-H⋯π(C6) inter-actions, forming columns along the a axis. ...[more]

PMID: 24526995

Similar Datasets

N,N'-Bis(1,3-thia-zol-2-yl)methyl-ene-diamine.

Project description:In the title compound, C(7)H(8)N(4)S(2), the dihedral angle between the thia-zoline rings is 71.25 (13)°. In the crystal, inter-molecular N-H⋯N hydrogen bonds connect the mol-ecules into zigzag chains parallel to the ab plane.

| S-EPMC3238970 | biostudies-literature

2-(6-Bromo-benzo[d]thia-zol-2-yl)-5,5-di-methyl-thia-zol-4(5H)-one.

Project description:The title compound, C12H9BrN2OS2, was obtained by reacting 6-bromo-benzo[d]thia-zole-2-carbo-nitrile in iso-propanol with ethyl 2-mercapto-2-methyl-propano-ate at reflux temperature for several hours. The resulting di-methyl-oxyluciferin derivative shows partial double-bond character of the carbon-carbon bond between the two heterocyclic moieties [C-C = 1.461 (3) Å]. This double bond restricts rotation around this C-C axis, therefore leading to an almost planar mol-ecular structure [N-C-C-S torsion angle = 9.7 (3)°]. The five-membered thiazoline ring is not completely planar as a result of the bulky S atom [C-S-C-C torsion angle = 5.17 (12)°].

| S-EPMC3885071 | biostudies-literature

4,4'-{[1,1'-Methyl-enebis(naphthalene-2,1-di-yl)]bis-(-oxymethyl-ene)}di-benzo-nitrile.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(37)H(26)N(2)O(2). The crystal structure is stabilized by a weak intra-molecular hydrogen bond as well as C-H⋯π inter-actions.

| S-EPMC2960981 | biostudies-literature

2-[3-(1,3-Benzothia-zol-2-yl)-2,2-di-methyl-prop-yl]-2-methyl-2,3-di-hydro-1,3-benzothia-zole.

Project description:In the title compound, C(20)H(22)N(2)S(2), the five-membered thia-zole ring of the 2-methyl-2,3-dihydro-1,3-benzothia-zole unit has an envelope conformation. The dihedral angle between the planar [maximum deviation of 0.014?(1)?Å for the S atom] benzothia-zole ring system and the benzene ring is 78.37?(12)°. Two intra-molecular C-H?S hydrogen bonds are observed, forming rings of graph-set motif S(6). In the crystal, the molecules are consolidated in pairs through N-H?N hydrogen bonds and are arranged parallel to the b axis.

| S-EPMC3414284 | biostudies-literature

N-(1,3-Benzo-thia-zol-2-yl)acetamide.

Project description:The title compound, C9H8N2OS, crystallizes with two mol-ecules (A and B) in the asymmetric unit. The dihedral angles between the mean planes of the 1,3-benzo-thia-zol-2-yl ring system and the acetamide group are 2.7 (4) (mol-ecule A) and 7.2 (2) Å (mol-ecule B). In the crystal, pairs of N-H⋯N hydrogen bonds link the A and B mol-ecules into dimers, generating R 2 (2)(8) loops. The dimers stack along [100].

| S-EPMC3884296 | biostudies-literature

Crystal structures of 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium benzoate and 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium picrate.

Project description:In both 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3- benzo-thia-zol-3-ium benzoate, C11H19N2S+·C7H5O2-, (I), and 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium picrate (2,4,6-tri-nitro-phenolate), C11H19N2S+·C6H2N3O7-, (II), the cations are conformationally chiral as the six-membered rings adopt half-chair conformations, which are disordered over two sets of atomic sites giving approximately enanti-omeric disorder. For both cations, the bond lengths indicate delocalization of the positive charge comparable to that in an amidinium cation. The bond lengths in the picrate anion in (II) are consistent with extensive delocalization of the negative charge into the ring and onto the nitro groups, in two of which the O atoms are disordered over two sets of sites. In (I), the ionic components are linked by N-H⋯O hydrogen bonds to form a chain of rings, and in (II), the N-H⋯O hydrogen bonds link the components into centrosymmetric four-ion aggregates containing seven hydrogen bonded rings of four different types.

| S-EPMC5588571 | biostudies-literature

3-(2-Methyl-1,3-benzo-thia-zol-3-ium-3-yl)propane-1-sulfonate monohydrate.

Project description:In the title hydrated zwitterion, C11H13NO3S2·H2O, the N-C-C-C and C-C-C-S torsion angles in the side-chain are 171.06 (14) and 173.73 (12)°, respectively. In the crystal, inversion-related mol-ecules are π-stacked with an inter-planar separation of 3.3847 (2) Å. O-H⋯O hydrogen bonds link inversion-related mol-ecules with a pair of water mol-ecules to form R 4 (2)(8) rings. The closest S⋯S contact is 3.4051 (15) Å between inversion-related mol-ecules.

| S-EPMC4051035 | biostudies-literature

2-Anilino-3-(2-hy-droxy-prop-yl)-4-methyl-1,3-thia-zol-3-ium chloride.

Project description:In the title compound, C(13)H(17)N(2)OS(+)·Cl(-), the thia-zolium ring mean plane makes a dihedral angle of 55.46 (9)° with the benzene ring. In the propanol group, the N-C-C-C and N-C-C-O torsion angles are 172.58 (15) and 52.9 (2)°, respectively, and the S-C-C-C torsion angle is 178.99 (18)°. In the crystal, mol-ecules are linked by O-H⋯Cl and N-H⋯Cl hydrogen bonds, forming zigzag chains along [001]. There is also a C-H⋯Cl inter-action present.

| S-EPMC3379442 | biostudies-literature

1'-Allyl-1-(3,4-di-methyl-benzo-yl)-2-(4-methyl-1,3-thia-zol-5-yl)-1,2,5,6,7,7a-hexa-hydro-spiro-[pyrrolizine-3,3'-indolin]-2'-one.

Project description:In the title compound, C30H31N3O2S, the fused pyrrolidine ring bearing three substituents adopts an envelope conformation with the C atom bearing the benzoyl group as the flap. The other fused pyrrolidine ring adopts a twisted conformation about one of its C-C bonds. The dihedral angle between the isatin ring system and the methyl-thia-zole ring is 25.95 (8)°. An intra-molecular C-H⋯O inter-action closes an S(8) ring. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, generating C(11) chains propagating in [001].

| S-EPMC4011234 | biostudies-literature

Methyl (2E)-2-[(2,4-dioxo-1,3-thia-zolidin-3-yl)meth-yl]-3-phenyl-prop-2-enoate.

Project description:In the title compound, C(14)H(13)NO(4)S, the thia-zolidine ring is essentially planar [maximum deviation = 0.010 (2) Å for the carbonyl C atom between the N and S atoms] and is oriented at a dihedral angle of 60.1 (1)° with respect to the benzene ring. In the crystal, mol-ecules are linked into zigzag chains running along the c axis by C-H⋯O hydrogen bonds. The crystal packing is further stabilized by C-H⋯π inter-actions involving the benzene ring.

| S-EPMC3275016 | 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