Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(6-Fluoro-1,3-benzothia-zol-2-yl)-2-(1-phenyl-ethyl-idene)hydrazine.

ABSTRACT: The asymmetric unit of the title compound, C(15)H(12)FN(3)S, consists of two independent mol-ecules with comparable geometries. In one mol-ecule, the 1,3-benzothia-zole ring system (r.m.s. deviation = 0.011?Å) forms a dihedral angle of 19.86?(6)° with the phenyl ring. The corresponding r.m.s. deviation and dihedral angle for the other mol-ecule are 0.014?Å and 22.32?(6)°, respectively. In the crystal, mol-ecules are linked via N-H?N, C-H?F and C-H?N hydrogen bonds into a three-dimensional network. The crystal studied was a non-merohedral twin with a refined BASF value of 0.301?(2).

SUBMITTER: Fun HK

PROVIDER: S-EPMC3414353 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(6-Fluoro-1,3-benzothia-zol-2-yl)-2-(1-phenyl-ethyl-idene)hydrazine.

Fun Hoong-Kun HK Quah Ching Kheng CK Munirajasekhar D D Himaja M M Sarojini B K BK

Acta crystallographica. Section E, Structure reports online 20120714 Pt 8

The asymmetric unit of the title compound, C(15)H(12)FN(3)S, consists of two independent mol-ecules with comparable geometries. In one mol-ecule, the 1,3-benzothia-zole ring system (r.m.s. deviation = 0.011 Å) forms a dihedral angle of 19.86 (6)° with the phenyl ring. The corresponding r.m.s. deviation and dihedral angle for the other mol-ecule are 0.014 Å and 22.32 (6)°, respectively. In the crystal, mol-ecules are linked via N-H⋯N, C-H⋯F and C-H⋯N hydrogen bonds into a three-dimensional networ ...[more]

PMID: 22904886

Similar Datasets

1-(5-Chloro-6-fluoro-1,3-benzothia-zol-2-yl)hydrazine.

Project description:In the title compound, C(7)H(5)ClFN(3)S, the 1,3-benzothia-zole ring system is nearly planar (r.m.s. deviation = 0.023 Å). In the crystal, mol-ecules are linked via inter-molecular N-H⋯N hydrogen bonds into a two-dimensional network parallel to (100).

| S-EPMC3414915 | biostudies-literature

1-(6-Chloro-1,3-benzothia-zol-2-yl)-2-[1-(4-meth-oxy-phen-yl)ethyl-idene]hydrazine.

Project description:The asymmetric unit of the title compound, C(16)H(14)ClN(3)OS, contains two independent mol-ecules (A and B) linked into dimers via N-H⋯N hydrogen bonds. The 1,3-benzothia-zol-2-yl ring system and the benzene ring form dihedral angles of 17.08 (8) and 8.63 (7)° in mol-ecules A and B, respectively.

| S-EPMC3435704 | biostudies-literature

1-(6-Fluoro-1,3-benzothia-zol-2-yl)-3-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:The asymmetric unit of the title compound, C(17)H(10)FN(3)OS, consists of two crystallographically independent mol-ecules. In one mol-ecule, the pyrazole ring makes dihedral angles of 6.51 (7) and 34.02 (9)°, respectively, with the terminal 1,3-benzothia-zole ring system and the phenyl ring, while in the other mol-ecule these values are 6.41 (8) and 23.06 (9)°. In the crystal, the molecules are linked by weak π-π [centroid-centroid distance = 3.7069 (10) Å] and C-H⋯π inter-actions.

| S-EPMC3239088 | biostudies-literature

Iodido{4-phenyl-1-[1-(1,3-thia-zol-2-yl-κN)ethyl-idene]thio-semicarbazidato-κN',S}{4-phenyl-1-[1-(1,3-thia-zol-2-yl)ethyl-idene]thio-semicarbazide-κS}mercury(II).

Project description:In the title compound, [Hg(C(12)H(11)N(4)S(2))I(C(12)H(12)N(4)S(2))], the Hg atom is in a distorted square-pyramidal coordination, defined by the iodide ligand, by the S atom of the neutral ligand in the apical position, and by the N atom of the thia-zole ring, the thio-ureido N and the S atom of the deprotonated ligand. The deprotonated ligand intra-molecularly hydrogen bonds to the thia-zole ring N atom, while the deprotonated ligand forms an inter-molecular hydrogen bond to the thiol-ate S atom. The deprotonation of the tridentate ligand and its coordination to Hg via the S atom strikingly affects the C-S bond lengths. In the free ligand, the C-S bond distance is 1.685 (7) Å, whereas it is 1.749 (7) Å in the deprotonated ligand. Similarly, the Hg-S bond distance is slightly longer to the neutral ligand [2.6682 (18) Å] than to the deprotonated ligand [2.5202 (19) Å]. The Hg-I distance is 2.7505 (8) Å.

| S-EPMC3120629 | biostudies-literature

2-(1,3-Benzothia-zol-2-ylsulfan-yl)-1-phenyl-ethanone.

Project description:In the mol-ecule of the title compound, C(15)H(11)NOS(2), the 1,3-benzothia-zole ring is oriented at a dihedral angle of 6.61?(6)° with respect to the phenyl ring. In the crystal structure, inter-molecular C-H?O inter-actions link the mol-ecules in a herring-bone arrangement along the b axis and ?-? contacts between the thia-zole and phenyl rings [centroid-centroid distance = 3.851?(1)?Å] may further stabilize the structure.

| S-EPMC2970398 | biostudies-literature

1-(6-Chloro-1,3-benzothia-zol-2-yl)hydrazine.

Project description:The asymmetric unit of the title compound, C(7)H(6)ClN(3)S, consists of two crystallographically independent mol-ecules (A and B). The dihedral angle between the benzothia-zole ring system and the hydrazine group is 8.71?(6)° in mol-ecule A and 7.16?(6)° in mol-ecule B. The N-N-C-N and N-N-C-S torsion angles involving the hydrazine group are 170.89?(9) and -9.96?(13)°, respectively, in mol-ecule A and 172.50?(9) and -7.43?(13)°, respectively, in mol-ecule B. In the crystal, neighbouring mol-ecules are connected via pairs of N-H?N hydrogen bonds, generating R(2) (2)(8) ring motifs, and are connected further by N-H?N hydrogen bonds into sheets lying parallel to the ab plane. The crystal studied was an inversion twin, the refined ratio of the twin components being 0.50?(3):0.50?(3).

| S-EPMC3295472 | biostudies-other

[1-Phenyl-2-(4-pyrid-yl)ethyl-idene]hydrazine.

Project description:The title compound, C(13)H(13)N(3), is non-planar, with the pyridine and phenyl rings inclined at an angle of 80.7 (3)°. The central ethyl-idenehydrazine atoms lie in a plane [mean deviation = 0.013 (1) Å], which forms dihedral angles of 88.5 (1) and 9.4 (1)° with the pyridine and phenyl rings, respectively. In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯N hydrogen bonds into infinite chains propagating along the b axis.

| S-EPMC2977769 | biostudies-literature

Iodido{4-phenyl-1-[1-(1,3-thia-zol-2-yl-κN)ethyl-idene]thio-semicarbazidato-κ(2) N',S}{4-phenyl-1-[1-(1,3-thia-zol-2-yl)ethyl-idene]thio-semicarbazide-κS}cadmium(II).

Project description:In the title complex, [Cd(C12H11N4S2)I(C12H12N4S2)], the Cd(II) ion is penta-coordinated by two thio-semicarbazone ligands (one neutral and the other anionic) and one iodide ion in a distorted square pyramidal (τ = 0.35) geometry. The central ion is coordinated by the thia-zole N atom, the thio-ureido N and the S atom of the deprotonated thio-semicarbazone ligand. The other ligand is linked with the central ion through the C=S group. The deprotonated ligand intra-molecularly hydrogen bonds to the thia-zole ring N atom, while the ligand forms an inter-molecular hydrogen bond to the thiol-ate S atom of the second ligand. The deprotonation of the tridentate ligand and its coordination to the Cd(II) ion via the S atom strikingly affects the C-S bond lengths. The C-S bond lengths in the neutral and deprotonated ligands in the metal complex are 1.709 (3) and 1.748 (2) Å, respectively, whereas it is 1.671 (3) Å in the free ligand. In the metal complex, the Cd-S distances are 2.6449 (6) and 2.5510 (6) Å. The Cd-I bond length is 2.7860 (2) Å.

| S-EPMC3647796 | biostudies-literature

4-(2-Sulfanyl-idene-1,3-benzothia-zol-3-yl)butan-2-one.

Project description:In the title compound, C(11)H(11)NOS(2), the benzine ring is coplanar with the thia-zole ring, making a dihedral angle of 0.81?(1)°. In the crystal, adjacent mol-ecules are connected into a helical chain along the b axis by S?S contacts [3.4345?(18)?Å]. These helical chains are further assembled into a three-dimensional supermolecular network by inter-molecular C-H?O hydrogen bond between aromatic ring H atoms and carbonyl groups.

| S-EPMC3011397 | biostudies-literature

N-[(E)-Thio-phen-2-yl-methyl-idene]-1,3-benzothia-zol-2-amine.

Project description:In the title thio-phene-derived Schiff base compound, C(12)H(8)N(2)S(2), the thio-phene ring is slighty rotated from the benzothia-zole group mean plane, giving a dihedral angle of 12.87 (6)°. The largest displacement of an atom in the mol-ecule from the nine-atom mean plane defined by the non-H atoms of the benzothia-zole ring system is 0.572 (1) Å, exhibited by the C atom at the 3-position of the thio-phene ring. In the crystal, weak C-H⋯S hydrogen bonds involving the thio-phene group S atom and the 4-position thio-phene C-H group of a symmetry-related mol-ecule lead to an infinite one-dimensional chain colinear with the c axis. The structure is further stabilized by π-π inter-actions; the distance between the thia-zole ring centroid and the centroid of an adjacent benzene ring is 3.686 (1) Å. The crystal studied was an inversion twin with the ratio of components 0.73 (3):0.27 (3).

| S-EPMC3414944 | 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