Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-Methyl-2-(1,2,3,4-tetra-hydro-naph-thalen-1-yl-idene)hydrazinecarbo-thio-amide.

ABSTRACT: There are two independent mol-ecules in the asymmetric unit of the title compound, C12H15N3S, both of which display disorder of several C atoms in the N-bound ring (occupancy ratios of 0.75:0.25 in the first independent mol-ecule and 0.50:0.50 in the second) with the methyl H atoms also being disordered in the first mol-ecule (occupancy ratio of 0.70:0.30). The planes of the benzene ring and the N-N-C-N fragment make dihedral angles of 12.92?(14)° in the first independent mol-ecule and 7.60?(13)° in the second. In the crystal, mol-ecules are linked by weak N-H?S hydrogen bonds into chains along the a-axis direction. The crystal packing ressembles a herringbone arrangement.

SUBMITTER: de Oliveira AB

PROVIDER: S-EPMC3998428 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-Methyl-2-(1,2,3,4-tetra-hydro-naph-thalen-1-yl-idene)hydrazinecarbo-thio-amide.

de Oliveira Adriano Bof AB Feitosa Bárbara Regina Santos BR Näther Christian C Jess Inke I

Acta crystallographica. Section E, Structure reports online 20140215 Pt 3

There are two independent mol-ecules in the asymmetric unit of the title compound, C12H15N3S, both of which display disorder of several C atoms in the N-bound ring (occupancy ratios of 0.75:0.25 in the first independent mol-ecule and 0.50:0.50 in the second) with the methyl H atoms also being disordered in the first mol-ecule (occupancy ratio of 0.70:0.30). The planes of the benzene ring and the N-N-C-N fragment make dihedral angles of 12.92 (14)° in the first independent mol-ecule and 7.60 (13) ...[more]

PMID: 24765005

Similar Datasets

N-Phenyl-2-(1,2,3,4-tetra-hydro-naph-thalen-1-yl-idene)hydrazinecarbo-thio-amide.

Project description:The conformation of the title mol-ecule, C17H17N3S, is stabilized by an intra-molecular N-H?N hydrogen bond involving the azometinic group. The dihedral angle between the two aromatic rings is 36.49?(06)°. The non-aromatic ring of the tetra-lone substituent adopts a sofa conformation. In the crystal, mol-ecules are linked by pairs of N-H?S hydrogen bonds related via centres of symmetry, forming dimers.

| S-EPMC3998352 | biostudies-literature

Crystal structure of the charge-transfer complex 2-(1,2,3,4-tetra-hydro-naph-thal-en-1-yl-idene)hydrazinecarbo-thio-amide-pyrazine-2,3,5,6-tetra-carbo-nitrile (2/1).

Project description:The reaction of 2-(1,2,3,4-tetra-hydro-napthalen-1-yl-idene)hydrazinecarbo-thio-amide (TTSC) with pyrazine-2,3,5,6-tetra-carbo-nitrile (tetra-cyano-pyrazine, TCNP) yields the title 2:1 charge-transfer adduct, 2C11H12N3S·C6N8. The complete TCNP mol-ecule is generated by a crystallographic inversion centre and the non-aromatic ring in the TTSC mol-ecule adopts an envelope conformation with a methyl-ene C atom as the flap. In the crystal, the thio-semicarbazone mol-ecules are connected through inversion-related pairs of N-H?S inter-actions, building a polymeric chain along the b-axis direction. The TCNP mol-ecules are embedded in the structure, forming TTSC-TCNP-TTSC stacks with the aromatic rings of TTSC and the mol-ecular plane of TCNP in a parallel arrangement [centroid-centroid distance = 3.5558?(14)?Å]. Charge-transfer (CT) via ?-stacking is indicated by a CT band around 550?cm(-1) in the single-crystal absorption spectrum.

| S-EPMC4257178 | biostudies-literature

Crystal structure of <i>N</i>-ethyl-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbo-thio-amide.

Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C13H17N3S, one of them being disordered over the methyl group [site-occupancy ratio = 0.705?(5):0.295?(5)]. The maximum r.m.s. deviations from the mean plane of the non-H atoms for the tetra-lone fragments amount to 0.4572?(17) and 0.4558?(15)?Å. The N-N-C-N fragments are not planar and torsion angles are -9.4?(2) and 8.3?(2)°. In the crystal, the mol-ecules are linked by weak N-H?S inter-actions into chains along [100] with graph-set motif C(4) and connected by weak N-H?S and C-H?S inter-actions, forming R21(10) rings. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H?H (64.20%), H?S (12.60%) and H?C (12.00%) inter-actions. The crystal packing resembles a herringbone arrangement when viewed along [001].

| S-EPMC5290584 | biostudies-literature

(2E)-2-(Thio-phen-2-yl-methyl-idene)-1,2,3,4-tetra-hydro-naphthalen-1-one.

Project description:In the title compound, C(15)H(12)OS, the cyclo-hexene ring has a twisted boat conformation with the C atom between the ketone and methyl-ene atom and this methyl-ene C atom lying 0.280?(3) and 0.760?(3)?Å, respectively, from the plane through the remaining four atoms (r.m.s. deviation = 0.004?Å). The dihedral angle between the benzene and thio-phene rings [21.64?(9)°] indicates an overall twist in the mol-ecule. The thio-phene S and ketone O atoms are anti, an orientation that allows the close approach of these atoms [3.3116?(17)?Å] in the crystal structure and which leads to the formation of helical supra-molecular chains along the c axis.

| S-EPMC3394074 | biostudies-literature

2-(1,2,3,4-Tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbothio-amide.

Project description:The mol-ecular structure of the title compound, C(11)H(13)N(3)S, is not planar: the maximum deviation from the mean plane of the non-H atoms is 0.521?(2)?Å for an aliphatic C atom, which corresponds to an envelope conformation for the non-aromatic ring. The hydrazinecarbothio-amide substituent and the benzene ring have maximum deviations from the mean planes through the non-H atoms of 0.0288?(16) and 0.0124?(27)?Å, respectively, and the dihedral angle between the two planes is 8.84?(13)°. In the crystal, mol-ecules are linked into chains along [1[Formula: see text]0] by pairs of N-H?S hydrogen bonds between mol-ecules related by centres of symmetry.

| S-EPMC3415020 | biostudies-literature

Crystal structures of two hydrazinecarbo-thio-amide derivatives: (E)-N-ethyl-2-[(4-oxo-4H-chromen-3-yl)methyl-idene]hydrazinecarbo-thio-amide hemi-hydrate and (E)-2-[(4-chloro-2H-chromen-3-yl)methyl-idene]-N-phenyl-hydrazinecarbo-thio-amide.

Project description:The title compounds, C13H13N3O2S·0.5H2O, (I), and C17H14ClN3OS, (II), are hydrazinecarbo-thio-amide derivatives. Compound (I) crystallizes with two independent mol-ecules (A and B) and a water mol-ecule of crystallization in the asymmetric unit. The chromene moiety is essentially planar in mol-ecules A and B, with maximum deviations of 0.028?(3) and 0.016?(3)?Å, respectively, for the carbonyl C atoms. In (II), the pyran ring of the chromene moiety adopts a screw-boat conformation and the phenyl ring is inclined by 61.18?(9)° to its mean plane. In the crystal of (I), bifurcated N-H?O and C-H?O hydrogen bonds link the two independent mol-ecules forming A-B dimers with two R 2 (1)(6) ring motifs, and R 2 (2)(10) and R 2 (2)(14) ring motifs. In addition to these, the water mol-ecule forms tetra-furcated hydrogen bonds which alternately generate R 4 (4)(12) and R 6 (6)(22) graph-set ring motifs. There are also ?-? [inter-centroid distances = 3.5648?(14) and 3.6825?(15)?Å] inter-actions present, leading to the formation of columns along the c-axis direction. In the crystal of (II), mol-ecules are linked by pairs of N-H?S hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The dimers are linked by C-H?? inter-actions, forming ribbons lying parallel to (210).

| S-EPMC4350706 | biostudies-literature

(E)-2-[(1H-Imidazol-4-yl)methyl-idene]hydrazinecarbo-thio-amide monohydrate.

Project description:In the title compound, C5H7N5S·H2O, the main mol-ecule is approximately planar, with a maximum deviation from the mean plane through the non-H atoms of 0.1478?(12)?Å for the amine N atom. In the crystal, the components are connected via N-H?O, N-H?S and O-H?N hydrogen bonds, forming a three-dimensional network.

| S-EPMC3884473 | biostudies-literature

Crystal structure of cis-bis-[4-phenyl-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbo-thio-amidato-?(2) N (1),S]nickel(II) monohydrate tetra-hydro-furan disolvate.

Project description:The reaction of Ni(II) acetate tetra-hydrate with the ligand 4-phenyl-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazinecarbo-thio-amide in a 2:1 molar ratio yielded the title compound, [Ni(C16H16N3S)2]·2C4H8O·H2O. The deprotonated ligands act as N,S-donors, forming five-membered metallacycles with the metal ion exhibiting a cis coordination mode unusual for thio-semicarbazone complexes. The Ni(II) ion is four-coordinated in a tetra-hedrally distorted square-planar geometry. Trans-arranged anagostic C-H?Ni inter-actions are observed. In the crystal, the complex mol-ecules are linked by water mol-ecules through N-H?O and O-H?S hydrogen-bonding inter-actions into centrosymmetric dimers stacked along the c axis, forming rings of graph-set R 4 (4)(12). Classical O-H?O hydrogen bonds involving the water and tetra-hydro-furan solvent mol-ecules as well as weak C-H?? inter-actions are also present.

| S-EPMC4158541 | biostudies-literature

N-(Adamantan-1-yl)-1,2,3,4-tetra-hydro-iso-quinoline-2-carbo-thio-amide.

Project description:In the title compound, C20H26N2S, the N-containing six-membered ring adopts a boat conformation and the dihedral angle between the thio-carbamide group and the benzene ring is 49.67?(9)°. An intra-molecular C-H?S hydrogen bond generates an S(6) ring motif. The N-H group is sterically hindered and there are no significant inter-molecular inter-actions beyond van der Waals contacts.

| S-EPMC3885068 | biostudies-literature

N-Methyl-2-(1-methyl-3-phenyl-prop-2-en-1-yl-idene)hydrazinecarbo-thio-amide.

Project description:In the title compound, C12H15N3S, the mol-ecule deviates slightly from planarity, with a maximum deviation from the mean plane of the non-H atoms of 0.2756?(6)?Å for the S atom and a torsion angle for the N-N-C-N fragment of -7.04?(16)°. In the crystal, mol-ecules are linked by N-H?S hydrogen-bond inter-actions, forming centrosymmetric dimers. Additionally, one weak intra-molecular N-H?N hydrogen-bond inter-action is observed. The crystal packing shows a herringbone arrangement viewed along the c axis.

| S-EPMC4120594 | 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