Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of (E)-2-[(2S,5R)-2-isopropyl-5-methyl-cyclo-hexyl-idene]hydrazine-1-carbo-thio-amide.

ABSTRACT: The title compound, C11H21N3S, consists of a menthone moiety attached to an extended thio-semicarbazone group with the N-N-C-N torsion angle being 11.92?(16)°. The cyclo-hexane ring has a chair conformation and the conformation about the C=N bond is E. In the crystal, mol-ecules are linked via pairs of N-H?S hydrogen bonds, forming chains along the a axis. The absolute structure could be assigned with reference to the starting material, i.e. enanti-opure (-)-menthone [Flack parameter = 0.05?(5)].

SUBMITTER: de Oliveira AB

PROVIDER: S-EPMC4186105 | biostudies-other | 2014 Sep

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Crystal structure of (E)-2-[(2S,5R)-2-isopropyl-5-methyl-cyclo-hexyl-idene]hydrazine-1-carbo-thio-amide.

de Oliveira Adriano Bof AB Beck Johannes J Daniels Jörg J de Farias Renan Lira RL de Godoy Netto Adelino Vieira AV

Acta crystallographica. Section E, Structure reports online 20140801 Pt 9

The title compound, C11H21N3S, consists of a menthone moiety attached to an extended thio-semicarbazone group with the N-N-C-N torsion angle being 11.92 (16)°. The cyclo-hexane ring has a chair conformation and the conformation about the C=N bond is E. In the crystal, mol-ecules are linked via pairs of N-H⋯S hydrogen bonds, forming chains along the a axis. The absolute structure could be assigned with reference to the starting material, i.e. enanti-opure (-)-menthone [Flack parameter = 0.05 (5)] ...[more]

PMID: 25309244

Similar Datasets

2-Cyclo-heptyl-idene-N-phenyl-hydrazine-carbo-thio-amide.

Project description:In the title compound, C14H19N3S, the seven-membered cyclo-heptane ring adopts a chair conformation. An intra-molecular N-H?N hydrogen bond [graph-set motif S(5)] is present in the N-N-C-N chain between the ring systems. An intra-molecular C-H?S contact also occurs. In the crystal, pairs of mol-ecules form centrosymmetric dimers through N-H?S hydrogen bonds [graph-set R 2 (2)(8)]. These dimers are connected by C-H?S inter-actions with an R 2 (2)(14) motif.

| S-EPMC3998488 | biostudies-literature

Crystal structure of (E)-2-[3-(tert-but-yl)-2-hy-droxy-benzyl-idene]-N-cyclo-hexyl-hydrazine-1-carbo-thio-amide.

Project description:In the title compound, C18H27N3OS, the cyclo-hexane ring has a chair conformation. The azomethine C=N double bond has an E configuration. The nearly planar hydrazinecarbo-thio-amide moiety and substituted benzene ring are twisted by 31.13?(5)° relative to each other. The amide moiety and the cyclo-hexane ring are almost perpendicular to each other; a similar conformation was previously observed in reported structures. In the crystal, mol-ecules are linked by N-H?S hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif.

| S-EPMC6176448 | biostudies-literature

2-Cyclo-hexyl-idene-N-methyl-hydrazine-carbothio-amide.

Project description:The title compound C(8)H(15)N(3)S has two mol-ecules in the asymmetric unit in which cis-trans isomerism is exhibited around the N(NH)C=S bonds. The cyclo-hexyl rings in both mol-ecules adopt a chair conformation. In the crystal, N-H?S hydrogen bonding produces dimers, which are inter-connected through further N-H?S hydrogen bonds, forming chains along the b-axis direction.

| S-EPMC3515211 | biostudies-literature

Crystal structure of (<i>E</i>)-<i>N</i>-cyclo-hexyl-2-(2-hy-droxy-3-methyl-benzyl-idene)hydrazine-1-carbo-thio-amide.

Project description:The asymmetric unit of the title compound, C15H21N3OS, comprises of two crystallographically independent mol-ecules (A and B). Each mol-ecule consists of a cyclo-hexane ring and a 2-hy-droxy-3-methyl-benzyl-idene ring bridged by a hydrazinecarbo-thio-amine unit. Both mol-ecules exhibit an E configuration with respect to the azomethine C=N bond. There is an intra-molecular O-H?N hydrogen bond in each mol-ecule forming an S(6) ring motif. The cyclo-hexane ring in each mol-ecule has a chair conformation. The benzene ring is inclined to the mean plane of the cyclo-hexane ring by 47.75?(9)° in mol-ecule A and 66.99?(9)° in mol-ecule B. The mean plane of the cyclo-hexane ring is inclined to the mean plane of the thio-urea moiety [N-C(=S)-N] by 55.69?(9) and 58.50?(8)° in mol-ecules A and B, respectively. In the crystal, the A and B mol-ecules are linked by N-H?S hydrogen bonds, forming 'dimers'. The A mol-ecules are further linked by a C-H?? inter-action, hence linking the A-B units to form ribbons propagating along the b-axis direction. The conformation of a number of related cyclo-hexa-nehydrazinecarbo-thio-amides are compared to that of the title compound.

| S-EPMC6659332 | biostudies-literature

Crystal structure of (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methyl-idene]hydrazine-carbo-thio-amide.

Project description:In the title compound, C12H11N3O2S, the dihedral angle between the 4H-chromen-4-one ring system and the -CH=N-NH-CS-NH- unit is 6.22?(1)°. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds generate R 2 (2)(14) loops. The dimers are reinforced by a pair of C-H?O inter-actions, which generate R 2 (2)(10) loops.

| S-EPMC4257262 | biostudies-literature

2-C-Cyclo-hexyl-2,3-O-isopropyl-idene-erythrofuran-ose.

Project description:In the title compound, C(13)H(22)O(4), the acetonide ring adopts an envelope conformation with one of the O atoms as the flap atom, whereas a twisted conformation is found for the furan-ose ring. Centrosymmetric eight-membered {?OCOH}(2) synthons involving the hydr-oxy H and acetonide O atoms are found in the crystal structure. These are linked into a supra-molecular chain in the a-axis direction via C-H?O contacts.

| S-EPMC2972000 | biostudies-literature

(E)-2-(2-Methyl-cyclo-hexyl-idene)hydrazinecarbothio-amide.

Project description:In the crystal of the title compound, C(8)H(15)N(3)S, mol-ecules are linked by N-H?S hydrogen bonds, forming chains along [1[Formula: see text]0]. An intra-molecular N-H?N hydrogen bond is also present.

| S-EPMC3247404 | biostudies-literature

Crystal structure of (E)-2-[1-(benzo[d][1,3]dioxol-5-yl)ethyl-idene]-N-methyl-hydrazine-1-carbo-thio-amide.

Project description:In the title compound, C11H13N3O2S, there is a short intra-molecular N-H⋯N contact. The benzo[d][1,3]dioxole ring system is approximately planar (r.m.s. deviation = 0.025 Å) and makes a dihedral angle of 56.83 (6)° with the mean plane of the methyl-thio-semicarbazone fragment [-N-N-C(=S)-N-C; maximum deviation = 0.1111 (14) Å for the imino N atom]. In the crystal, mol-ecules are linked via pairs of N-H⋯S hydrogen bonds, forming inversion dimers. The dimers are connected by N-H⋯S hydrogen bonds into layers parallel to (100). The H atoms of both methyl groups are disordered over two sets of sites and were refined with occupancy ratios of 0.5:0.5 and 0.75:0.25.

| S-EPMC4331916 | biostudies-literature

Crystal structure of (E)-2-[(4-chloro-2H-chromen-3-yl)methyl-idene]-N-cyclo-hexyl-hydrazinecarbo-thio-amide.

Project description:In the title compound, C17H20ClN3OS, the mean plane of the central thio-urea core makes dihedral angles of 26.56?(9) and 47.62?(12)° with the mean planes of the chromene moiety and the cyclo-hexyl ring, respectively. The cyclo-hexyl ring adopts a chair conformation. The N-H atoms of the thio-urea unit adopt an anti conformation. The chromene group is positioned trans, whereas the cyclo-hexyl ring lies in the cis position to the thione S atom, with respect to the thio-urea C-N bond. In the crystal, mol-ecules are linked by N-H?S hydrogen bonds, forming inversion dimers enclosing R (2) 2(8) ring motifs. The dimers are linked by C-H?Cl hydrogen bonds, enclosing R (6) 6(44) ring motifs, forming sheets lying parallel to (010).

| S-EPMC4186115 | biostudies-literature

(2E)-2-(5-Bromo-2-hy-droxy-3-meth-oxy-benzyl-idene)-N-phenyl-hydrazine-carbo-thio-amide.

Project description:The title compound, C(15)H(14)BrN(3)O(2)S, adopts an E,E conformation with respect to the azomethine and hydrazinic bonds and exists in the thio-amide form. The two rings in the mol-ecule are twisted away from each other, making a dihedral angle of 69.13?(13)°. In the crystal, mol-ecules are linked through pairs of N-H?O and O-H?S hydrogen bonds, leading to the formation of inversion dimers which are stacked along the a axis. Intra-molecular N-H?N, O-H?O and C-H?? inter-actions are also present.

| S-EPMC3379435 | biostudies-other

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