Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

[(1,3-Benzothia-zol-2-yl)amino-carbon-yl]meth-yl piperidine-1-carbodithio-ate monohydrate.

ABSTRACT: In the title compound, C(15)H(17)N(3)OS(3)·H(2)O, the piperidine ring has a chair conformation. The crystal structure is stabilized by weak inter-molecular N-H?O, O-H?N and O-H?O hydrogen-bonding inter-actions.

SUBMITTER: Lu XJ

PROVIDER: S-EPMC3120394 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

[(1,3-Benzothia-zol-2-yl)amino-carbon-yl]meth-yl piperidine-1-carbodithio-ate monohydrate.

Lu Xu-Jia XJ Zhao Hong-Bin HB Chen Liang L Yang De-Liang DL Wang Bang-Ying BY

Acta crystallographica. Section E, Structure reports online 20110525 Pt 6

In the title compound, C(15)H(17)N(3)OS(3)·H(2)O, the piperidine ring has a chair conformation. The crystal structure is stabilized by weak inter-molecular N-H⋯O, O-H⋯N and O-H⋯O hydrogen-bonding inter-actions. ...[more]

PMID: 21754856

Similar Datasets

S-1,3-Benzothia-zol-2-yl (2Z)-2-(2-amino-1,3-thia-zol-4-yl)-2-(methoxy-imino)-ethane-thio-ate.

Project description:The title compound, C(13)H(10)N(4)O(2)S(3), is an acyl-ating agent which belongs to the thia-zole class of organic compounds. The dihedral angle between the benzene and thiazole rings, which are fused to each other, is 1.2?(2)° so the overall benzothiazole system is almost planar. Inter-molecular N-H?N inter-actions and weak C-H?O inter-actions between symmetry-related mol-ecules stabilize the crystal structure, forming three different ring motifs [R(2) (2)(8), R(2) (2)(10) and R(2) (2)(16)] in three dimensions.

| S-EPMC2977499 | biostudies-literature

4-(1,3-Benzothia-zol-2-yl)-N-(2-pyridylmeth-yl)aniline monohydrate.

Project description:In the title compound, C(19)H(15)N(3)S·H(2)O, the benzothia-zole ring system forms a dihedral angle of 7.22 (1)° with the benzene ring and the benzene ring forms a dihedral angle of 80.89 (1)° with the pyridine ring. An intra-molecular N-H⋯O inter-action is present. The crystal structure is stablized by inter-molecular O-H⋯N hydrogen bonds, π-π [centroid-centroid distances = 3.782 (1), 3.946 (1) and 3.913 (1) Å] and C-H⋯π inter-actions, forming a three dimensional-network.

| S-EPMC2967994 | biostudies-literature

2-[(1,3-Benzothia-zol-2-yl)imino-meth-yl]-4-bromo-phenol.

Project description:In the title compound, C(14)H(9)BrN(2)OS, the dihedral angle between the benzene rings is 3.1?(3)°. An intra-molecular O-H?N(imine) hydrogen bond occurs. The crystal structure is stabilized by weak inter-molecular C-H?O inter-actions.

| S-EPMC3089149 | biostudies-literature

2-({[4-(1,3-Benzothia-zol-2-yl)phen-yl]amino}methyl)-phenol.

Project description:In the title compound, C(20)H(16)N(2)OS, the aniline substituent essentially coplanar with the benzothia-zole moiety (with an r.m.s. deviation of all fitted non-H atoms of 0.0612?Å). The phenol group is almost perpendic-ular to the benzothia-zolylaniline group, with an inter-planar angle of 88.36?(2)°. In the crystal, mol-ecules aggregate as centrosymmetric dimers by pairs of O-H?N hydrogen bonds. C-H?O contacts and N-H??(arene) inter-actions also occur.

| S-EPMC3254391 | biostudies-literature

2-(5-Chloro-1,3-benzothia-zol-2-yl)-4-meth-oxy-phenol.

Project description:In the mol-ecule of the title compound, C(14)H(10)ClNO(2)S, the dihedral angle between the almost planar benzothia-zole ring system [maximum deviation = 0.005?(2)?Å] and the benzene ring is 1.23?(9)°. The conformation of the mol-ecule is stabilized by an intra-molecular O-H?N hydrogen bond, forming an S(6) ring motif. In the crystal, mol-ecules are linked into layers parallel to the ac plane by C-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.7365?(12)?Å].

| S-EPMC3470231 | biostudies-literature

2-{[4-(1,3-Benzothia-zol-2-yl)phen-yl](meth-yl)amino}acetic acid.

Project description:In the title compound, C(16)H(14)N(2)O(2)S, the dihedral angle between the benzothia-zole ring system and benzene ring is 3.11?(2)°. In the crystal structure, inter-molecular O-H?N hydrogen bonds link mol-ecules into chains along [100] and these chains are, in turn, linked into a three-dimensional network via weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC2971184 | biostudies-other

A monoclinic modification of 2-[(1,3-benzothia-zol-2-yl)imino-meth-yl]phenol.

Project description:In the title Schiff base, C(14)H(10)N(2)OS, the azomethine double bond is in an E configuration; the benzothiazolyl ring (r.m.s. deviation = 0.007 Å) is coplanar with the phenyl-ene ring (r.m.s. deviation = 0.007 Å), the two rings being slightly bent at 2.6 (1)°. The hy-droxy H atom forms an intra-molecular hydrogen bond to the imino group. The bond dimensions of the monoclinic modification are similar to those of the ortho-rhom-bic modification [Liu et al. (2009 ▶). Acta Cryst. E65, o738].

| S-EPMC3006974 | biostudies-literature

N-(4-Chloro-1,3-benzothia-zol-2-yl)-2-(3-methyl-phen-yl)acetamide monohydrate.

Project description:In the title compound, C(16)H(13)ClN(2)OS·H(2)O, the dihedral angle between the mean planes of the benzothia-zole ring system and the methylphenyl ring is 79.3?(6)°. The crystal packing features inter-molecular O-H?N, O-H?O and N-H?O hydrogen bonds involving the water mol-ecule and weak C-H?O, C-H?Cg and ?-? stacking inter-actions [centroid-centroid distances = 3.8743?(7), 3.7229?(7) and 3.7076?(8)?Å].

| S-EPMC3201351 | biostudies-literature

6-Meth-oxy-1,3-benzothia-zol-2-amine.

Project description:The title compound, C(8)H(8)N(2)OS, is almost planar, the C-C-O-C torsion angle associated with the meth-oxy group being 0.72?(1)°. Inter-molecular amine N-H?N hydrogen-bonding inter-actions form inversion dimers [graph set R(2) (2)(8)] which are extended into chains along the b axis through amine N-H?O hydrogen bonds.

| S-EPMC3394031 | biostudies-literature

Sodium piperidine-1-carbodithio-ate dihydrate.

Project description:The asymmetric unit of the title compound, Na(+)·C(6)H(10)NS(2) (-)·2H(2)O, is composed of a sodium cation, a piperidine-dithio-carbamate anion which exhibits positional disorder, and two lattice water mol-ecules. The atoms of the piperidine ring are divided over two sites with occupancy factors of 0.554 (6) and 0.446 (6). In the crystal, the sodium cation (coordination number of 6) and the piperidine-dithio-carbamate anion are linked, forming an infinite two-dimensional network extending parallel to (001). O-H⋯S hydrogen bonds, involving the lattice water mol-ecules, also aid in stabilizing the crystal sructure.

| S-EPMC3151976 | 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