Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-{2-[2-(4-Chloro-benzyl-idene)hydrazinyl-idene]-3,6-dihydro-2H-1,3,4-thia-diazin-5-yl}-3-phenyl-sydnone.

ABSTRACT: The title compound, C(18)H(13)ClN(6)O(2)S, exists in trans and cis configurations with respect to the acyclic C=N bonds [C=N = 1.2837 (15) and 1.3000 (14) Å, respectively]. The 3,6-dihydro-2H-1,3,4-thia-diazine ring adopts a half-boat conformation. The sydnone ring is approximately planar [maximum deviation = 0.002 (1) Å] and forms dihedral angles of 50.45 (7) and 61.21 (6)° with the aromatic rings. In the crystal, inter-molecular N-H⋯N, C-H⋯Cl and C-H⋯S hydrogen bonds link the mol-ecules into layers parallel to ab plane. The crystal packing is stabilized by C-H⋯π inter-actions and further consolidated by π-π inter-actions involving the phenyl rings [centroid-centroid distance = 3.6306 (7) Å].

SUBMITTER: Fun HK

PROVIDER: S-EPMC3089094 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4-[2-(2-Benzyl-idene-hydrazin-ylidene)-3,6-dihydro-2H-1,3,4-thia-diazin-5-yl]-3-(4-meth-oxy-phen-yl)-sydnone.

Project description:In the title compound, C(19)H(16)N(6)O(3)S, the 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The dihedral angle between the meth-oxy-substituted benzene ring and the oxadiazole ring is 71.91 (7)°. In the crystal structure, centrosymmetrically related mol-ecules are linked into dimers via pairs of inter-molecular N-H⋯N hydrogen bonds, generating R(2) (2)(8) ring motifs. There is an intra-molecular C-H⋯O hydrogen bond which generates an S(6) ring motif.

| S-EPMC3099954 | biostudies-literature

4-{2-[2-(4-Chloro-benzyl-idene)hydrazinyl-idene]-3,6-dihydro-2H-1,3,4-thia-diazin-5-yl}-3-(4-meth-oxy-phen-yl)sydnone.

Project description:The title compound, C(19)H(15)ClN(6)O(3)S, exists in trans and cis configurations with respect to the acyclic C=N bonds. The 3,6-dihydro-2H-1,3,4-thia-diazine ring adopts a half-boat conformation. The sydnone ring is approximately planar [maximum deviation = 0.013?(1)?Å] and forms dihedral angles of 34.76?(4) and 48.67?(4)° with the benzene rings. An intra-molecular C-H?O hydrogen bond stabilizes the mol-ecular structure and forms an S(6) ring motif. In the crystal packing, inter-molecular N-H?N hydrogen bonds link centrosymmetrically related mol-ecules into dimers, generating R(2) (2)(8) ring motifs. The dimers are then linked into a three-dimensional network by inter-molecular C-H?O and C-H?Cl hydrogen bonds, and by C-H?? inter-actions. Further stabilization is provided by ?-? inter-actions involving the sydnone rings, with centroid-centroid separations of 3.4198?(5)?Å.

| S-EPMC3089192 | biostudies-other

4-{(Z)-2-[(E)-Benzyl-idenehydrazinyl-idene]-3,6-dihydro-2H-1,3,4-thia-diazin-5-yl}-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate.

Project description:The title compound, C(18)H(14)N(6)O(2)S, exists in trans and cis configurations with respect to the two acyclic C=N bonds [bond lengths = 1.2835?(9) and 1.3049?(9)?Å]. 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 53.70?(4) and 60.26?(4)° with the two phenyl rings. In the crystal, mol-ecules are linked via pairs of inter-molecular N-H?N hydrogen bonds, generating R(2) (2)(8) ring motifs, and are further linked via inter-molecular C-H?O and C-H?S hydrogen bonds into a three-dimensional network. The short inter-molecular distance between the oxadiazol-3-ium rings [3.4154?(4)?Å] indicates the existence of a ?-? inter-action.

| S-EPMC3100016 | 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

4-[(2E)-2-(4-Chloro-benzyl-idene)hydrazinyl-idene]-1-methyl-1,4-dihydro-pyridine monohydrate.

Project description:In the title compound, C(13)H(12)ClN(3)·H(2)O, the organic mol-ecule is almost planar, with a dihedral angle of 3.22?(10)° between the benzene and pyridine rings. The crystal structure is stabilized by O-H?N and C-H?O hydrogen bonding and ?-? stacking inter-actions [centroid-centroid distances = 3.630?(1) and 3.701?(1)?Å].

| S-EPMC2979526 | biostudies-literature

4-{3-[(2-Isopropyl-5-methyl-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-diazin compound, C(24)H(24)N(6)O(3)S (systematic name: 4-{3-[(2-isopropyl-5-methyl-phen-oxy)meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}-3-(4-methyl-phen-yl)-1,2,3-oxadiazol-3-ium-5-olate), an intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The two terminal methyl groups of the isopropyl unit are disordered over two sets of positions in a 0.715 (4):0.285 (4) ratio. The mean planes formed through the major and minor disordered isopropyl units are inclined at inter-planar angles of 73.1 (4) and 86.6 (8)°, respectively, with the attached phenyl ring. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The inter-planar angle formed between 1,2,3-oxadiazole and 1,2,4-triazole rings is 18.80 (11)°. In the crystal, neighbouring mol-ecules are linked into sheets lying parallel to the bc plane by C-H⋯N hydrogen bonds. Weak inter-molecular π-π inter-actions [centroid-centroid distances = 3.2935 (11) and 3.5590 (12) Å] further stabilize the crystal structure.

| S-EPMC3007969 | biostudies-literature

N-(5-Sulfanyl-idene-4,5-dihydro-1,3,4-thia-diazol-2-yl)acetamide dimethyl sulfoxide disolvate.

Project description:In the title compound, C(4)H(5)N(3)OS(2)·2C(2)H(6)OS, the five-membered heterocyclic ring and the N-(C=O)-C plane of the acetamide group are essentially co-planar, with a dihedral angle of 1.25?(3)°. Inter-molecular N-H?O hydrogen bonds between the acetamide compound and the dimethyl sulfoxide mol-ecules stabilize the crystal structure. The two dimethyl sulfoxide mol-ecules are each disordered over two positions with occupancy ratios of 0.605?(2):0.395?(2) and 0.8629?(18):0.1371?(18).

| S-EPMC3254557 | 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