Browse
Submit Data
Databases
API
Help

Dataset Information

11 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3-carbamo-thio-yl-pyridinium thio-cyanate.

ABSTRACT: In the cation of the title salt, C6H7N2S(+)·SCN(-), the C=S bond is oriented trans with respect to the C-C=N fragment in the pyridine ring. The planes of the aromatic ring and the thio-amide fragment of the cation make a dihedral angle of 38.31?(4)°. In the crystal, the components are linked by N-H?S and N-H?N, hydrogen bonds, forming a two-dimensional network parallel to (10-1).

SUBMITTER: Bouchareb H

PROVIDER: S-EPMC4331844 | biostudies-other | 2015 Jan

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Crystal structure of 3-carbamo-thio-yl-pyridinium thio-cyanate.

Bouchareb Hasna H Boudraa Mhamed M Bouacida Sofiane S Merazig Hocine H Chtoun El Hossain el H

Acta crystallographica. Section E, Crystallographic communications 20150101 Pt 1

In the cation of the title salt, C6H7N2S(+)·SCN(-), the C=S bond is oriented trans with respect to the C-C=N fragment in the pyridine ring. The planes of the aromatic ring and the thio-amide fragment of the cation make a dihedral angle of 38.31 (4)°. In the crystal, the components are linked by N-H⋯S and N-H⋯N, hydrogen bonds, forming a two-dimensional network parallel to (10-1). ...[more]

PMID: 25705491

Similar Datasets

2-(Pyridin-2-yl-amino)-pyridinium thio-cyanate acetonitrile monosolvate.

Project description:The title compound, C(10)H(10)N(3) (+)·NCS(-)·CH(3)CN, is the acetonitrile solvate of the thio-cyanate salt of protonated dipyridin-2-yl-amine. Protonation occurs at one of the pyridine N atoms. The mol-ecular geometry around the central N atom is essentially planar (sum of angles = 359.89°). In the crystal, N-H?N hydrogen bonds, as well as C-H?S contacts link the different residues into chains along the c-axis direction. Inter-action between aromatic systems gives rise to ?-stacking, the shortest distance between two ?-systems being 3.6902?(6)?Å. Both the protonated and the non-protonated pyridyl groups are involved in the latter inter-action.

| S-EPMC3213439 | biostudies-literature

Crystal structure of N-[(naphthalen-1-yl)carbamo-thio-yl]cyclo-hexa-necarboxamide.

Project description:The title compound, C18H20N2OS, displays whole-mol-ecule disorder over two adjacent sets of sites with an occupancy ratio of 0.630 (11):0.370 (11). In each disorder component, the cyclo-hexyl ring shows a chair conformation with the exocyclic C-C bond in an equatorial orientation. The dihedral angles between the cyclo-hexyl ring (all atoms) and the naphthyl ring system are 36.9 (6) for the major component and 20.7 (12)° for the minor component. Each component features an intra-molecular N-H⋯O hydrogen bond, which closes an S(5) ring. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds generate R (2) 2(8) loops for both components. Aromatic π-π stacking inter-actions [shortest centroid-centroid separation = 3.593 (9) Å] and a C-H⋯π inter-action are also observed.

| S-EPMC4518972 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 4-amino-pyridinium thio-cyanate-4-amino-pyridine (1/1).

Project description:In the crystals of the title compound, C5H7N2 +·CNS-·C5H6N2, the components are linked by three N-H?N and two N-H?S hydrogen bonds, resulting in two inter-penetrating three-dimensional networks. Hirshfeld surface analysis shows that the most important contributions to the crystal packing are from H?H (36.6%), C?H/H?C (20.4%), S?H/H?S (19.7%) and N?H/H?N (13.4%) inter-actions.

| S-EPMC7472754 | biostudies-literature

Crystal structure of N-(propan-2-yl-carbamo-thio-yl)benzamide.

Project description:In the crystal structure of the title compound, C11H14N2OS, the six atoms of the central C2N2OS residue are coplanar (r.m.s. deviation = 0.002?Å), which facilitates the formation of an intra-molecular N-H?O hydrogen bond, which closes an S(6) loop. The terminal phenyl ring is inclined with respect to the central plane [dihedral angle = 42.10?(6)°]. The most prominent feature of the crystal packing is the formation of {?HNCS}2 synthons resulting in centrosymmetric dimers.

| S-EPMC4331893 | biostudies-other

Crystal structure of cyclo-hexyl-ammonium thio-cyanate.

Project description:In the title salt, C6H11NH3 (+)·SCN(-), the cyclo-hexyl-ammonium ring adopts a slightly distorted chair conformation. The ammonium group occupies an equatorial position to minimize 1,3 and 1,5 diaxial inter-actions. In the crystal, the components are linked by N-H⋯N and N-H⋯S hydrogen-bonding inter-actions, resulting in a three-dimensional network.

| S-EPMC4331923 | biostudies-literature

Crystal structure of 2-methyl-N-{[2-(pyri-din-2-yl)eth-yl]carbamo-thio-yl}benzamide.

Project description:In the title compound, C16H17N3OS, a benzoyl thio-urea derivative, the planes of the pyridine and benzene rings are inclined to one another by 66.54 (9)°. There is an intra-molecular N-H⋯O hydrogen bond present forming an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of N-H⋯N hydrogen bonds, forming inversion dimers, which are reinforced by pairs of C-H⋯S hydrogen bonds. The dimers are linked via C-H⋯π inter-actions, forming ribbons along [010].

| S-EPMC4555406 | biostudies-literature

Crystal structure of N-[(4-eth-oxy-phen-yl)carbamo-thio-yl]cyclo-hexa-ne-carboxamide.

Project description:The asymmetric unit of the title compound, C16H22N2O2S, contains two crystallographically independent mol-ecules (A and B). In mol-ecule A, the cyclo-hexane ring is disordered over two orientations [occupancy ratio 0.841?(10):0.159?(10)]. In each mol-ecule, the central carbonyl thio-urea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034?Å in mol-ecule A and 0.094?Å in mol-ecule B). In both mol-ecules, the cyclo-hexane ring adopts a chair conformation. The mean plane of the cyclo-hexane ring makes dihedral angles of 35.8?(4) (mol-ecule A) and 20.7?(3)° (mol-ecule B) with that of the benzene ring. Each mol-ecule features an intra-molecular N-H?O hydrogen bond, which closes an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of weak N-H?S inter-actions, forming inversion dimers with an R 2 (2)(8) ring motif for both mol-ecules. The crystal structure also features weak C-H?? ring inter-actions.

| S-EPMC4645074 | biostudies-literature

Crystal structure of 4-[(E)-(2-carbamo-thio-ylhydrazinyl-idene)meth-yl]benzoic acid.

Project description:The title compound, C9H9N3O2S, is close to planar with an r.m.s. deviation of 0.032?Å. An intra-molecular N-H?N hydrogen bond closes an S(5) ring. In the crystal, mol-ecules are connected into inversion dimers of the R 2 (2)(8) type by pairs of O-H?O inter-actions. The dimers are further connected by pairs of N-H?S inter-actions, which also complete R 2 (2)(8) ring motifs. The chains of dimers are cross-linked by N-H?O bonds and hence R 4 (2)(28) rings are completed. Taken together, these inter-actions lead to infinite sheets propagating in the (122) plane.

| S-EPMC4647436 | 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

4-[(Adamantan-1-yl)carbamo-yl]pyridinium chloride.

Project description:In the title salt, C(16)H(21)N(2)O(+)·Cl(-), the amide group makes a dihedral angle of 24.98?(2)° with respect to the pyridinium ring. In the crystal, both the amide and pyridinium N atoms are involved in N-H?Cl hydrogen bonding. Weak inter-molecular C-H?Cl and C-H?O inter-actions also occur.

| S-EPMC3379453 | 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