Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-({[6-(4-Chloro-benz-yl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acetyl)-3-phenyl-sydnone.

ABSTRACT: In the title syndone (1,2,3-oxadiazol-3-ylium-5-olate) compound, C(21)H(16)ClN(5)O(4)S, the dihedral angle between the benzene and oxadiazole rings is 55.62?(11)° and that between the triazine and the chloro-substituted phenyl rings is 82.45?(9)°. There is an intra-molecular C-H?S hydrogen bond, which generates an S(5) ring motif. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(20) loops. The dimers are connected by C-H?N and C-H?O hydrogen bonds.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3099780 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-({[6-(4-Chloro-benz-yl)-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acetyl)-3-phenyl-sydnone.

Fun Hoong-Kun HK Hemamalini Madhukar M Nithinchandra Kalluraya Balakrishna B

Acta crystallographica. Section E, Structure reports online 20110309 Pt 4

In the title syndone (1,2,3-oxadiazol-3-ylium-5-olate) compound, C(21)H(16)ClN(5)O(4)S, the dihedral angle between the benzene and oxadiazole rings is 55.62 (11)° and that between the triazine and the chloro-substituted phenyl rings is 82.45 (9)°. There is an intra-molecular C-H⋯S hydrogen bond, which generates an S(5) ring motif. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R(2) (2)(20) loops. The dimers are connected by C-H⋯N and C-H⋯O hydrogen bonds. ...[more]

PMID: 21754104

Similar Datasets

4-({[4-Amino-6-(p-bromo-benz-yl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acet-yl)-3-phenyl-sydnone.

Project description:In the title compound, C(20)H(15)BrN(6)O(4)S [symstematic name: 4-({[4-amino-6-(p-bromo-benz-yl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acet-yl)-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate], the 4,5-dihydro-1,2,4-triazine ring is essentially planar [maximum deviation = 0.020?(1)?Å] and is inclined at dihedral angles of 89.06?(9), 82.21?(8) and 83.98?(8)° with respect to the oxadiazol-3-ium, phenyl and benzene rings. The oxadiazol-3-ium ring forms dihedral angles of 52.71?(9) and 8.77?(9)°, respectively, with the phenyl and benzene rings. In the crystal, the mol-ecules are linked via pairs of inter-molecular N-H?O hydrogen bonds, generating R(2) (2)(10) ring motifs and are further linked via inter-molecular N-H?N and weak C-H?O hydrogen bonds into infinite columns along [100].

| S-EPMC3099816 | biostudies-other

4-(2-{[4-Amino-6-(4-nitro-benz-yl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfan-yl}acet-yl)-3-phenyl-sydnone.

Project description:In the crystal, C(20)H(15)N(7)O(6)S, the dihedral angle between the oxadiazole and triazine rings is 86.94?(7)°. The oxadiazole ring makes a dihedral angle of 52.96?(8)° with the phenyl ring, while the triazine ring makes a dihedral angle of 82.08?(7)° with the benzene ring. In the structure, mol-ecules are linked by a pair of N-H?O hydrogen bonds, forming an inversion dimer. The dimers are further stacked along the a axis via N-H?N hydrogen bonds. Weak inter-molecular C-H?O inter-actions are also observed.

| S-EPMC3089265 | biostudies-other

Ethyl 4-(3-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoate.

Project description:In the title compound, C(13)H(15)N(3)O(3), the dihedral angle between the two aromatic ring is 51.06?(1)°. In the crystal, mol-ecules are connected by pairs of N-H?O hydrogen bonds into centrosymmetric dimers.

| S-EPMC2979362 | biostudies-literature

N-{2-[(4S)-4-tert-Butyl-4,5-dihydro-1,3-oxazol-2-yl]phen-yl}-5,6-diphenyl-1,2,4-triazin-3-amine.

Project description:The title compound, C(28)H(27)N(5)O, was synthesized using palladium cross-coupling amination of 3-bromo-5,6-diphenyl-1,2,4-triazine with 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]aniline. The oxazoline ring is almost planar, with a maximum atomic deviation of 0.023?(5)?Å. The phenyl rings make dihedral angles of 29.0?(1) and 54.6?(1)° with the triazine ring while the benzene ring makes a dihedral angle of 0.6?(1)° with the oxazoline ring. The conformation of the mol-ecule is influenced by strong intra-molecular N-H?N and weak C-H?N hydrogen bonds. In the crystal, screw-axis related mol-ecules are linked into supra-molecular chains by inter-molecular C-H?O hydrogen bonds. ?-? stacking is observed between the oxazoline and triazine rings of adjacent mol-ecules, with a centroid-centroid distance of 3.749?(2)?Å.

| S-EPMC3052057 | biostudies-literature

N-(2-Chloro-phen-yl)-2-({5-[4-(methyl-sulfan-yl)benz-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfan-yl)acetamide.

Project description:In the title mol-ecule, C(24)H(21)ClN(4)OS(2), the central 1,2,4-triazole ring forms dihedral angles of 89.05?(9), 86.66?(9) and 82.70?(10)° with the chloro-substituted benzene ring, the methyl-sulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into sheets parallel to (100) by inter-molecular N-H?N and weak C-H?O hydrogen bonds.

| S-EPMC3213509 | biostudies-literature

Methyl (Z)-3-({5-[(E)-(tert-butyl-amino)-methyl-idene]-4-oxo-4,5-dihydro-1,3-thia-zol-2-yl}sulfan-yl)prop-2-enoate.

Project description:In the title compound, C(12)H(16)N(2)O(3)S(2), the S-vinyl, and tert-butyl-enamine fragments make dihedral angles of 14.19 (2) and 0.85 (2)°, respectively, with the thia-zole ring. In the crystal, mol-ecules are linked into chains with graph-set motifs C(5) along [100] by C-H⋯O inter-actions. The mol-ecular conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond.

| S-EPMC3007924 | biostudies-literature

1,3-Bis(4-tert-butyl-benz-yl)-4,5-dihydro-imidazolium chloride monohydrate.

Project description:In the title compound, C(25)H(35)N(2) (+)·Cl(-)·H(2)O, the imidazolidine ring adopts a twisted conformation, with a pseudo-twofold axis passing through the N-C-N carbon and the opposite C-C bond. The N-C-N fragment of the imidazolidine ring shows some degree of both double- and single-bond character due to partial electron delocalization. One of the tert-butyl groups is disordered over two conformations with occupancies of 0.714?(8) and 0.286?(8). In the crystal, O-H?Cl and C-H?O hydrogen bonds help to establish the packing.

| S-EPMC2968238 | biostudies-literature

2-(3-Chloro-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-5-yl)-2-methyl-propane-nitrile.

Project description:The title compound, C(19)H(17)ClN(4), was obtained from the reaction of 3-chloro-5,6-diphenyl-1,2,4-triazine with isobutyronitrile in the presence of lithium diisopropyl-amide as an unexpected product of covalent addition of isobutyronitrile carbanion to the C-5 atom of the 1,2,4-triazine ring. The 2,5-dihydro-1,2,4-triazine ring is essentially planar (r.m.s. deviation = 0.0059?Å) and the 5- and 6-phenyl substituents are inclined to its mean plane with dihedral angles of 89.97?(4) and 55.52?(5)°, respectively. Intra-molecular C-H?N inter-actions occur. In the crystal, mol-ecules related by a c-glide plane are linked into zigzag chains along [001] by N-H?N hydrogen bonds.

| S-EPMC3379491 | biostudies-literature

4-Acetyl-3-(p-anis-yl)sydnone.

Project description:THE ASYMMETRIC UNIT OF THE TITLE COMPOUND [SYSTEMATIC NAME: 4-acetyl-3-(4-meth-oxy-phen-yl)-1,2,3-oxadiazol-3-ium-5-olate], C(11)H(10)N(2)O(4), contains four crystallographically independent mol-ecules. The 1,2,3-oxadiazole rings are almost planar [maximum deviations = 0.006?(3), 0.006?(3), 0.002?(3) and 0.009?(3)?Å] and form dihedral angles of 55.03?(14), 61.02?(13), 58.36?(14) and 53.79?(15)° with their attached benzene rings. In the crystal, inter-molecular C-H?O and C-H?N hydrogen bonds link the mol-ecules, forming sheets parallel to (011).

| S-EPMC3120361 | biostudies-literature

4-(3,7-Dimethyl-4-oxo-4,5-dihydro-isoxazolo[4,5-d]pyridazin-5-yl)benzene-sulfonamide.

Project description:The nine-membered fused-ring system of the title pyridazine derivative, C(13)H(12)N(4)O(4)S, is approximately planar (r.m.s. deviation 0.027 Å), and the benzene ring of the phenyl-sulfamide substituent is aligned at 43.5 (1)° to the fused-ring system. The amine group of the sulfonamide substituent forms an N-H⋯O hydrogen bond to the ketonic O atom of two neigboring mol-ecules to generate a chain running along the c axis.

| S-EPMC3200922 | biostudies-literature

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