Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(Z)-7-[2-(4-Bromo-phen-yl)hydrazin-1-yl-idene]-6-methyl-3-(pyridin-4-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

ABSTRACT: In the asymmetric unit of the title compound, C(16)H(12)BrN(7)S, there are two crystallographically independent mol-ecules with similar conformations. Both mol-ecules are slightly twisted; the central 1,2,4-triazolo[3,4-b]-1,3,4-thia-diazine ring system makes dihedral angles of 9.65?(15) and 13.29?(15)° with the pyridine and benzene rings, respectively, in one mol-ecule, whereas the corresponding values in the other mol-ecule are 9.30?(15) and 4.84?(15)°. A weak intra-molecular C-H?N inter-action with an S(6) ring motif is observed in each mol-ecule. In the crystal, the independent mol-ecules are each linked through N-H?N hydrogen bonds and weak C-H?N interactions into ribbons along the c axis. The ribbons are further linked together by weak C-H?N, C-H?? and ?-? [centroid-centroid distances = 3.572?(2)-3.884?(2)?Å] inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3344618 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(Z)-7-[2-(4-Bromo-phen-yl)hydrazin-1-yl-idene]-6-methyl-3-(pyridin-4-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

Fun Hoong-Kun HK Chantrapromma Suchada S Bhat Mashooq A MA Abdel-Aziz Hatem A HA

Acta crystallographica. Section E, Structure reports online 20120425 Pt 5

In the asymmetric unit of the title compound, C(16)H(12)BrN(7)S, there are two crystallographically independent mol-ecules with similar conformations. Both mol-ecules are slightly twisted; the central 1,2,4-triazolo[3,4-b]-1,3,4-thia-diazine ring system makes dihedral angles of 9.65 (15) and 13.29 (15)° with the pyridine and benzene rings, respectively, in one mol-ecule, whereas the corresponding values in the other mol-ecule are 9.30 (15) and 4.84 (15)°. A weak intra-molecular C-H⋯N inter-actio ...[more]

PMID: 22590380

Similar Datasets

3-Ethyl-6-(4-fluoro-phen-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

Project description:In the title compound, C(12)H(11)FN(4)S, the thia-diazine ring adopts a twist-boat conformation. The dihedral angle between the triazolothia-diazine system and the benzene ring is 10.54?(9)°. The crystal structure is characterized by C-H?N hydrogen bonds. The crystal packing also exhibits ?-? inter-actions, with a centroid-centroid distance of 3.6348?(15)?Å.

| S-EPMC3379427 | biostudies-other

6-(4-Bromo-phen-yl)-3-methyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

Project description:In the title compound, C(11)H(9)BrN(4)S, the 1,2,4-triazole ring is essentially planar (r.m.s. deviation = 0.020?Å) and makes a dihedral angle of 29.1?(5)° with the bromo-benzene ring. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. In the crystal, mol-ecules are linked by C-H?N inter-actions into sheets lying parallel to the (010) plane. The same N atom accepts two such hydrogen bonds.

| S-EPMC3379277 | biostudies-other

6-(4-Fluoro-phen-yl)-3-phenyl-7H-1,2,4-tri-azolo[3,4-b][1,3,4]thia-diazine.

Project description:In the title compound, C16H11FN4S, the dihedral angles between the triazole ring and the phenyl and fluoro-benzene rings are 23.22 (17) and 18.06 (17)°, respectively. The six-membered heterocyclic ring adopts a distorted envelope conformation, with the methyl-ene C atom as the flap. In the crystal, the mol-ecules are linked by two C-H⋯N and C-H⋯F inter-actions along [010], forming C(5), C(8) and C(13) chains repectively. C-H⋯π inter-actions involving the phenyl ring and π-π inter-actions [centroid-centroid separation for triazole rings = 3.5660 (18) Å] are also observed.

| S-EPMC3998453 | biostudies-literature

2-(6-Phenyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-3-yl)-1,3-benzothia-zole.

Project description:In the title compound, C(17)H(11)N(5)S(2), the dihedral angles formed between the triazole ring and the benzene ring and the 1,3-benzothia-zole ring system are 8.67?(8) and 13.90?(9)°, respectively. The conformation of the triazolo-thia-diazin-3-yl fused ring system is a twisted half-chair. Overall, the mol-ecule adopts a flattened shape. Supra-molecular helical chains along the a axis sustained by C-H?N inter-actions are found in the crystal structure. These are linked via C-H?? contacts as well as ?-? [centroid-centroid distance = 3.5911?(12)?Å] inter-actions between the triazole and thia-zole rings.

| S-EPMC3201480 | biostudies-literature

7-(4-Chloro-benzyl-idene)-3-[(4-chloro-phen-oxy)meth-yl]-6-(4-nitro-thio-phen-2-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

Project description:In the title compound, C(22)H(13)Cl(2)N(5)O(3)S(2), the thia-diazine ring adopts a half-chair conformation. The benzene rings of the chloro-phen-oxy and chloro-benzyl groups and the thio-phene ring form dihedral angles of 35.6?(1), 80.7?(1) and 14.2?(1)°, respectively, with the triazole ring. In the crystal, mol-ecules are connected into sheets parallel to ([Formula: see text]11) by inter-molecular C-H?N and C-H?Cl hydrogen bonds. In addition, ?-? stacking inter-actions are observed between thio-phene and triazole rings, and between inversion-related triazole rings [centroid-centroid distances = 3.5975?(11) and 3.4324?(11)?Å].

| S-EPMC3089255 | biostudies-literature

4-[3-(1-Naphthyl-oxymeth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-3-p-tolyl-sydnone.

Project description:In the title sydnone compound, C(24)H(18)N(6)O(3)S {systematic name: 4-[3-(1-naphthyl-oxymeth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-3-p-tolyl-4,5-dihydro-1,2,3-oxadiazol-3-ium-5-olate} an intra-molecular C-H?O hydrogen bond generates an S(6) ring motif. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The essentially planar 1,2,3-oxadiazole and 1,2,4-triazole rings [maximum deviations of 0.006?(1) and 0.008?(1)?Å, respectively] are inclined to one another at inter-planar angle of 44.11?(4)°. The naphthalene unit forms an inter-planar angle of 66.40?(4)° with the 1,2,4-triazole ring. In the crystal packing, pairs of inter-molecular C-H?O hydrogen bonds link adjacent mol-ecules into dimers incorporating R(2) (2)(12) ring motifs. Further stabilization is provided by weak C-H?? inter-actions.

| S-EPMC2979609 | biostudies-literature

3-Phenyl-4-{3-[(p-tol-yloxy)meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}sydnone.

Project description:In the title compound (systematic name3-phenyl-4-{3-[(p-tol-yloxy)meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}-1,2,3-oxadiazol-3-ium-5-olate), C(20)H(16)N(6)O(3)S, an intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The 1,2,3-oxadiazole and 1,2,4-triazole rings are inclined to each other at an inter-planar angle of 44.13 (13)°. The phenyl ring makes an inter-planar angle of 67.40 (13)° with the attached 1,2,3-oxadiazole ring. In the crystal structure, adjacent mol-ecules are inter-connected into two-mol-ecule-thick arrays parallel to (100) via C-H⋯O and C-H⋯N hydrogen bonds. A short S⋯O contact [2.9512 (18) Å] is observed.

| S-EPMC3007576 | biostudies-literature

4-[3-(Phen-oxy-meth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-3-(p-tol-yl)sydnone.

Project description:In the title triazolothia-diazine derivative, C(20)H(16)N(6)O(3)S {systematic name: 3-(4-methyl-phen-yl)-4-[3-(phen-oxy-meth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-1,2,3-oxadiazol-3-ium-5-olate}, an S(6) ring motif is generated by an intra-molecular C-H?O hydrogen bond. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The dihedral angle between the 1,2,3-oxadiazole and 1,2,4-triazole rings is 46.45?(14)°. The 1,2,3-oxadiazole ring is inclined at dihedral angle of 59.49?(13)° with respect to the benzene ring attached to it. In the crystal structure, inter-molecular C-H?O and C-H?N hydrogen bonds link neighbouring mol-ecules into two-mol-ecule-thick arrays parallel to the bc plane. A short S?O inter-action [2.9565?(19)?Å] also occurs.

| S-EPMC3007409 | biostudies-literature

3-(p-Tol-yl)-4-{3-[(phenyl-amino)-meth-yl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thia-diazin-6-yl}sydnone.

Project description:In the title compound, C(20)H(17)N(7)O(2)S (systematic name: 3-(4-methyl-phen-yl)-4-{3-[(phenyl-amino)-meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}-1,2,3-oxadiazol-3-ium-5-olate), the 3,6-dihydro-2H-1,3,4-thia-diazine ring adopts a half-boat conformation. The oxadiazol-3-ium ring makes dihedral angles of 57.99?(6) and 54.48?(6)° with the phenyl and benzene rings, respectively, while the 1,2,4-triazole ring forms corresponding angles of 37.35?(6) and 73.89?(6)°. The dihedral angle between the oxadiazol-3-ium and 1,2,4-triazole rings is 21.12?(6)°. In the crystal, the mol-ecules are linked via inter-molecular N-H?O and C-H?N hydrogen bonds into a layer parallel to the (100) plane. The crystal structure is further consolidated by C-H?? inter-actions. An intra-molecular C-H?O hydrogen bond is also observed, which generates an S(6) ring motif.

| S-EPMC3099773 | biostudies-literature

3,6-Bis(3,4,5-trimethoxy-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the mol-ecule of the title compound, C(21)H(22)N(4)O(6)S, the planar central heterocyclic ring system is oriented with respect to the trimethoxy-phenyl rings at dihedral angles of 2.60 (5) and 3.60 (6)°. Intra-molecular C-H⋯N and C-H⋯S hydrogen bonds result in the formation of planar five- and six-membered rings. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules. There is a C-H⋯π contact between a methyl group and a trimethoxy-phenyl ring, and a π-π contact between the central heterocyclic ring system and a trimethoxy-phenyl ring [centroid-centroid distance = 3.640 (1) Å].

| S-EPMC2962044 | 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