Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: de Oliveira AB

PROVIDER: S-EPMC3415020 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

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

Acta crystallographica. Section E, Structure reports online 20120728 Pt 8

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 ...[more]

PMID: 22905007

Similar Datasets

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

1-(2,4-Dinitro-phen-yl)-2-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)hydrazine.

Project description:In the title compound, C(14)H(14)N(4)O(4), the dihedral angle between the benzene rings is 10.42?(8)°. The nitro groups make dihedral angles of 5.3?(2) and 6.47?(15)° with their parent ring and are oriented at 11.2?(3)° with respect to each other. An intra-molecular N-H?O hydrogen bond completes an S(6) ring motif. In the crystal, mol-ecules are linked by C-H?O inter-actions, thus forming (010) chains in which R(2) (2)(13) ring motifs are present. There also exist aromatic ?-? stacking inter-actions [centroid-centroid separation = 3.7046?(9)?Å].

| S-EPMC3007257 | 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

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

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

Project description: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.

| S-EPMC3998428 | biostudies-literature

Crystal structure of 3-benzyl-1-[(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)amino]-thio-urea.

Project description:In the title compound, C18H19N3S, the dihedral angle between the planes of the benzene rings is 58.63 (8)°. The six-membered ring bonded to the thio-semicarbazide group (r.m.s. deviation = 0.038 Å) adopts a sofa conformation, with one of the methyl-ene-group C atoms as the flap. A short intra-molecular N-H⋯N contact is observed. In the crystal, mol-ecules are linked by weak N-H⋯S inter-actions to generate C(4) chains propagating in the [010] direction, with adjacent mol-ecules related by glide symmetry.

| S-EPMC4719930 | biostudies-literature

(E)-2-Cyano-N'-(1,2,3,4-tetra-hydro-naphthalen-1-yl-idene)acetohydrazide.

Project description:In the title compound, C(13)H(13)N(3)O, the tetra-hydro-benzene ring adopts a half-boat (envelope) conformation. The mean plane of the tetra-hydro-naphthalene ring system forms a dihedral angle of 9.56?(6)° with the mean plane of the cyano-acetohydrazide group. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds generate R(2) (2)(8) loops. The dimers are connected by C-H?N hydrogen bonds into a chain propagating along [101]. The crystal packing also features C-H?? inter-actions.

| S-EPMC3379327 | biostudies-other

2-[(E)-4-Meth-oxy-benzyl-idene]-1,2,3,4-tetra-hydro-naphthalen-1-one.

Project description:Two independent mol-ecules (A and B) comprise the asymmetric unit of the title compound, C(18)H(16)O(2). Mol-ecule B is virtually superimposable upon A. Minor differences are noted in the dihedral angles between the terminal benzene rings of 56.03 (10) and 54.62 (10)°, and in the orientations of meth-oxy groups with respect to the benzene rings to which they are attached [C-O-C-C torsion angles = 169.11 (19) and -172.37 (18)°]. The cyclo-hexene ring of each fused ring system has a screw-boat conformation. In the crystal, C-H⋯π inter-actions assemble mol-ecules into a supra-molecular array in the ab plane.

| S-EPMC3393990 | biostudies-literature

Crystal structure of 3-(prop-2-en-1-yl)-1-{[(1E)-1,2,3,4-tetra-hydro-naphthalen-1-yl-idene]amino}-thio-urea.

Project description:In the title compound, C14H17N3S, the dihedral angle between the planes of the benzene ring and the thio-semicarbazone group (r.m.s. deviation = 0.031 Å) is 8.45 (4)°. A short intra-molcular N-H⋯N contact is seen. In the crystal, weak N-H⋯S hydrogen bonds connect the mol-ecules into C(4) chains propagating in the [010] direction, with adjacent mol-ecules in the chain related by 21 screw-axis symmetry.

| S-EPMC4719931 | biostudies-literature

2-(1,2,3,4-Tetra-hydro-9H-carbazol-1-yl-idene)propane-dinitrile.

Project description:In the title compound, C(15)H(11)N(3), the cyclo-hexene ring adopts a sofa conformation. An intra-molecular N-H?N hydrogen bond generates an S(7) ring motif. In the crystal, mol-ecules are linked by inter-molecular N-H?N, C-H?N and C-H?? inter-actions into a three-dimensional network.

| S-EPMC3009027 | 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