Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,4-Dihydroxy-benzaldehyde thio-semi-carbazone.

ABSTRACT: The asymmetric unit of the title compound, C(8)H(9)N(3)O(2)S, contains three independent mol-ecules which are stacked approximately over each other. In the crystal structure, centrosymmetric pairs of mol-ecules are formed through inter-molecular hydr-oxy-hydr-oxy O-H?O and hydr-oxy-sulfur O-H?S hydrogen bonds which are, in turn, linked into a two-dimensional network by N-H?O(hydr-oxy) hydrogen bonds.

SUBMITTER: Tan KW

PROVIDER: S-EPMC2961592 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,4-Dihydroxy-benzaldehyde thio-semi-carbazone.

Tan Kong Wai KW Farina Yang Y Ng Chew Hee CH Maah Mohd Jamil MJ Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20080514 Pt 6

The asymmetric unit of the title compound, C(8)H(9)N(3)O(2)S, contains three independent mol-ecules which are stacked approximately over each other. In the crystal structure, centrosymmetric pairs of mol-ecules are formed through inter-molecular hydr-oxy-hydr-oxy O-H⋯O and hydr-oxy-sulfur O-H⋯S hydrogen bonds which are, in turn, linked into a two-dimensional network by N-H⋯O(hydr-oxy) hydrogen bonds. ...[more]

PMID: 21202591

Similar Datasets

4-Cyano-benzaldehyde thio-semi-carbazone.

Project description:The mol-ecule of the title compound, C(9)H(8)N(4)S, adopts an E configuration about both the C=N and C-NH bonds. In the crystal structure, adjacent mol-ecules are linked by inter-molecular N-H?S hydrogen-bonding inter-actions, forming chains running parallel to the b axis.

| S-EPMC2968031 | biostudies-literature

3-Methoxy-benzaldehyde thio-semi-carbazone.

Project description:The title compound, C(9)H(11)N(3)OS, was prepared by the reaction of 3-methoxy-benzaldehyde and thio-semicarbazide. The benzyl-idene ring and the thio-semicarbazone fragment are slightly twisted, making a dihedral angle of 14.1 (1)°. A weak intra-molecular N-H⋯N hydrogen bond may influence the conformation of the mol-ecule. Inter-molecular N-H⋯S hydrogen bonds build up a three-dimensional network.

| S-EPMC2968893 | biostudies-literature

4-Methyl-benzaldehyde thio-semi-carbazone.

Project description:The title compound, C(9)H(11)N(3)S, was prepared by reacting 4-methyl-benzaldehyde with thio-semicarbazide. An intra-molecular N-H⋯N hydrogen bond helps to establish the observed mol-ecular conformation. The crystal packing is realized by inter-molecular N-H⋯S hydrogen bonds.

| S-EPMC2969930 | biostudies-literature

3,4-Dihydroxy-benzaldehyde 4-phenyl-thio-semicarbazone.

Project description:Mol-ecules of the title compound, C(14)H(13)N(3)O(2)S, are linked by inter-molecular O-H⋯O hydrogen bonds into centrosymmetric dimers forming R(2) (2)(4) rings which are further linked by O-H⋯S hydrogen bonds and weaker N-H⋯S and N-H⋯O hydrogen bonds to form a three-dimensional network.

| S-EPMC2961546 | biostudies-literature

(E)-3,4-Dihydroxy-benzaldehyde 4-ethyl-thio-semicarbazone.

Project description:The title compound, C(10)H(13)N(3)O(2)S, was prepared by condensation of 3,4-dihydroxy-benzaldehyde with 4-ethyl-3-thio-semicarbazide. The mol-ecule adopts an E configuration with respect to the C=N bond. One of the OH substituents on the dihydroxy-benzene ring is disordered over the two possible 3-positions on either side of the ordered 4-hydr-oxy group. The occupancy of the major disorder component refined to 0.633 (7). The mol-ecule is essentially planar, with an r.m.s. deviation through all non-H atoms of 0.0862 Å. An intra-molecular N-H⋯N hydrogen bond forms between the outer amine residue and the imine N atom, generating an S(5) ring motif and contributing to the planarity of the mol-ecule. In the crystal structure, an extensive network of classical O-H⋯O, O-H⋯S and N-H⋯S hydrogen bonds and weak C-H⋯O and S⋯O [3.301 (3) Å] inter-actions link mol-ecules into sheets running approximately parallel to the ab plane.

| S-EPMC2961087 | biostudies-literature

(E)-3,4-Dihydroxy-benzaldehyde 4-methyl-thio-semicarbazone.

Project description:The title compound, C(9)H(11)N(3)O(2)S, adopts an E configuration with respect to the C=N bond. The mol-ecule is approximately planar, with an r.m.s. deviation from the mean plane through all 15 non-H atoms of 0.152 Å; the dihedral angle between the benzene ring plane and the least-squares plane through the thio-semicarbazone unit is 12.48 (7)°. A weak intra-molecular N-H⋯N inter-action contributes to the planarity of the semicarbazone unit. Centrosymmetric pairs of O-H⋯O and N-H⋯S hydrogen bonds form chains along c, generating R(2) (2)(10) and R(2) (2)(8) ring motifs, respectively. In the crystal structure, these chains are further linked by inter-molecular O-H⋯S and C-H⋯O inter-actions, forming stacks down the c axis.

| S-EPMC2959612 | biostudies-literature

Pyridine-2-carbaldehyde thio-semi-carbazone.

Project description:The asymmetric unit of the title compound, C(7)H(8)N(4)S, contains two independent mol-ecules with slightly different conformations; the dihedral angles between the pyridine ring and mean plane of the thio-semicarbazone unit in the two mol-ecules are 2.88?(5) and 6.30?(5)°. Inter-molecular N-H?N and N-H?S hydrogen bonds link the mol-ecules into layers parallel to the ab plane.

| S-EPMC2968221 | biostudies-literature

Ferrocene-1-carbaldehyde thio-semi-carbazone.

Project description:The asymmetric unit of the title compound, [Fe(C(5)H(5))(C(7)H(8)N(3)S)], consists of two crystallographically independent mol-ecules, A and B. The cyclo-penta-dienyl (Cp) rings in both mol-ecules adopt an eclipsed conformation and are parallel to each other, forming dihedral angles of 2.5?(3) and 1.1?(3)°, respectively. The mean plane of the semicarbazone group is coplanar with the attached Cp ring in mol-ecule A, whereas it is twisted away in mol-ecule B. In the crystal structure, inter-molecular N-H?S hydrogen bonds link the mol-ecules into two-dimensional planes parallel to the ab plane. The structure is further consolidated by C-H?? inter-actions.

| S-EPMC2979593 | biostudies-literature

Crystal structure of a new monoclinic polymorph of 2,4-di-hydroxy-benzaldehyde 4-methyl-thio-semi-carbazone.

Project description:The title compound, C9H11N3O2S, is a second monoclinic (P21/c) polymorph of the previously reported Cc form [Tan et al. (2008b ▶). Acta Cryst. E64, o2224]. The mol-ecule is non-planar, with the dihedral angle between the N3CS residue (r.m.s. deviation = 0.0816 Å) and the benzene ring being 21.36 (4)°. The conformation about the C=N bond [1.292 (2) Å] is E, the two N-bound H atoms are anti, and the inner hy-droxy O-bound and outer amide N-bound H atoms form intra-molecular hydrogen bonds to the imine N atom. Crucially, the H atom of the outer hy-droxy group is approximately syn to the H atom of the benzene C atom connecting the two C atoms bearing the hy-droxy substituents. This arrangement enables the formation of supra-molecular tubes aligned along [010] and sustained by N-H⋯O, O-H⋯S and N-H⋯S hydrogen bonds; the tubes pack with no specific inter-actions between them. While the mol-ecular structure in the Cc form is comparable, the H atom of the outer hy-droxy group is approximately anti, rather than syn. This different orientation leads to the formation a three-dimensional architecture based on N-H⋯O and O-H⋯S hydrogen bonds.

| S-EPMC4331891 | biostudies-literature

Crystal structure of 4-hy-droxy-3-meth-oxy-benzaldehyde 4-methyl-thio-semi-carbazone methanol monosolvate.

Project description:In the title solvate, C15H15N3O2S·CH3OH, the thio-semicarbazone mol-ecule is approximately planar; the maximum deviation from the mean plane is 0.4659 (14) Å and the dihedral angle between the aromatic rings is 9.83 (8)°. This conformation is supported by an intra-molecular N-H⋯N hydrogen bond. In the crystal, the thio-semicarbazone mol-ecules are linked into dimers by pairs of N-H⋯S hydrogen bonds, thereby generating R 2 (2)(8) loops. The methanol solvent mol-ecule bonds to the thio-semicarbazone mol-ecule through a bifurcated O-H⋯(O,O) hydrogen bond and also accepts an O-H⋯O link from the thio-semicarbazone mol-ecule. Together, these links generate a three-dimensional network.

| S-EPMC4420048 | 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