Browse
Submit Data
Databases
API
Help

Dataset Information

4 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-(2-Nitro-1-phenyl-but-yl)-4-phenyl-1,2,3-selenadiazole.

ABSTRACT: In the title compound, C(18)H(17)N(3)O(2)Se, the selenadiazole ring is planar [maximum deviation = 0.012 (2) Å for the ring C atom bearing the phenyl substituent]. The dihedral angle between the selenadiazole ring and the attached benzene ring is 46.5 (1)°. There is one short intra-molecular C-H⋯Se contact.

SUBMITTER: Sankari S

PROVIDER: S-EPMC3297921 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

5-[1-(4-Methyl-phen-yl)-2-nitro-but-yl]-4-phenyl-1,2,3-selenadiazole.

Project description:In the title compound, C19H19N3O2Se, the selenadiazole ring is roughly planar [maximum deviation 0.033 (6) Å]. The attached phenyl ring is twisted away at an angle of 47.5 (1)°. The butyl group is in an extended conformation [C-C-C-C torsion angle = 174.7 (2)°]. In the crystal, C-H⋯O inter-actions form C(10) chains running aling the c-axis direction.

| S-EPMC3588474 | biostudies-literature

4-(4-Chloro-phen-yl)-5-[1-(4-chloro-phenyl)-2-methyl-2-nitro-prop-yl]-1,2,3-selenadiazole.

Project description:In the title compound, C(18)H(15)Cl(2)N(3)O(2)Se, the selenadiazole ring makes dihedral angles of 49.87 (3) and 55.70 (3)° with the two benzene rings. The dihedral angle between the two benzene rings is 11.90 (5)°. In the crystal structure, intra-molecular C-H⋯O and C-H⋯Se inter-actions and inter-molecular C-H⋯O, C-H⋯Cl and C-H⋯N inter-actions are observed.

| S-EPMC2960371 | biostudies-literature

5-[1-(4-Meth-oxy-phen-yl)-2-nitro-but-yl]-4-phenyl-1,2,3-selenadiazole.

Project description:In the title compound, C(19)H(19)N(3)O(3)Se, the selenadiazole ring is essentially planar (r.m.s. deviation = 0.001?Å). The heterocyclic ring makes dihedral angles of 50.2?(2) and 76.3?(9)°, respectively, with the meth-oxy-phenyl and phenyl rings.

| S-EPMC3379363 | biostudies-other

4-(5-Chloro-thio-phen-2-yl)-1,2,3-selenadiazole.

Project description:In the title compound, C6H3ClN2SSe, the selenadiazole and chloro-thio-phene rings are almost coplanar [dihedral angle = 5.24?(15)°]. In the crystal, C-H?N inter-actions link the mol-ecules into chains extending along the b-axis direction. C-H?? inter-actions also occur.

| S-EPMC3588267 | biostudies-literature

Diethyl 2-[(4-nitro-phen-yl)(4-phenyl-1,2,3-selenadiazol-5-yl)meth-yl]malonate.

Project description:In the title compound, C(22)H(21)N(3)O(6)Se, the heterocyclic ring makes dihedral angles of 50.03 (11) and 67.75 (11)°, respectively, with the benzene and phenyl rings. The terminal C atoms of the ester groups are disordered over two positions: the site occupancies for the C atoms are 0.62 (3)/0.38 (3) and 0.48 (3)/0.52 (3). In the crystal structure, weak intra- and inter-molecular C-H⋯O inter-actions are observed.

| S-EPMC2961064 | biostudies-literature

N-(2-Nitro-phenyl-sulfon-yl)-N-(4-nitro-phenyl-sulfon-yl)methyl-amine.

Project description:In the crystal structure of the title compound, C(13)H(11)N(3)O(8)S(2), mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into zigzag chains running parallel to the c axis. Centrosymmetrically related chains are further stabilized by aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.749?(3)?Å] involving adjacent 4-nitro-benzene rings. Intra-molecular C-H?O hydrogen bonds are also present.

| S-EPMC2959441 | biostudies-literature

Multi-Armed 1,2,3-Selenadiazole and 1,2,3-Thiadiazole Benzene Derivatives as Novel Glyoxalase-I Inhibitors.

Project description:Glyoxalase-I (Glo-I) enzyme was established to be a valid target for anticancer drug design. It performs the essential detoxification step of harmful byproducts, especially methylglyoxal. A robust computer-aided drug design approach was used to design and validate a series of compounds with selenium or sulfur based heterorings. A series of in-house multi-armed 1,2,3-selenadiazole and 1,2,3-thiadiazole benzene derivatives were tested for their Glo-I inhibitory activity. Results showed that these compounds bind Glo-I active sites competitively with strong potential to inhibit this enzyme with IC50 values in micro-molar concentration. Docking poses revealed that these compounds interact with the zinc atom at the bottom of the active site, which plays an essential role in its viability.

| S-EPMC6766947 | biostudies-literature

2-(2-Nitro-phenyl-sulfin-yl)acetonitrile.

Project description:In the title compound, C8H6N2O3S, the dihedral angle between the nitro group and the benzene ring is 6.76?(9)°. The bond-angle sum at the S atom is 308.1°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds to generate (010) sheets. The crystal studied was found to be a racemic twin.

| S-EPMC3588422 | biostudies-literature

3-Nitro-phenyl pyrimidin-2-yl ether.

Project description:In the title compound, C(10)H(7)N(3)O(3), the dihedral angle between the two aromatic rings is 87.5 (1) Å; their ipso-C atoms subtend an angle of 117.4 (1)° at the ether O atom.

| S-EPMC2968901 | biostudies-literature

N-(2-Nitro-phenyl-carbamothio-yl)acetamide.

Project description:In the title compound, C(9)H(9)N(3)O(3)S, the benzene ring and the N-carbamothio-ylacetamide unit are oriented at a dihedral angle of 54.82 (4)°. The dihedral angle between the ring and its attached nitro group is 28.54 (12)°. An intra-molecular, bifurcated N-H⋯(O,O) hydrogen bond generates two S(6) rings. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds generate R(2) (2)(8) loops. Weak C-H⋯O inter-actions link the dimers.

| S-EPMC3344673 | 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