Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Methyl-phen-yl)-5-[({[5-(4-methyl-phen-yl)-1,3,4-thia-diazol-2-yl]sulfan-yl}meth-yl)sulfan-yl]-1,3,4-thia-diazole.

ABSTRACT: In the title compound, C(19)H(16)N(4)S(4), the mol-ecules exhibit a butterfly conformation, where the thia-diazole and attached benzene rings in two wings are almost coplanar, with dihedral angles of 0.8?(3) and 0.9?(3)°, respectively, while the two thia-diazole rings form a dihedral angle of 46.3?(3)°.

SUBMITTER: Wang Y

PROVIDER: S-EPMC3297906 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-(4-Methyl-phen-yl)-5-[({[5-(4-methyl-phen-yl)-1,3,4-thia-diazol-2-yl]sulfan-yl}meth-yl)sulfan-yl]-1,3,4-thia-diazole.

Wang Yong Y Zhang Wen-Ge WG Wang Yu-Bo YB Yu Jing-Wen JW Zhou Lin L

Acta crystallographica. Section E, Structure reports online 20120224 Pt 3

In the title compound, C(19)H(16)N(4)S(4), the mol-ecules exhibit a butterfly conformation, where the thia-diazole and attached benzene rings in two wings are almost coplanar, with dihedral angles of 0.8 (3) and 0.9 (3)°, respectively, while the two thia-diazole rings form a dihedral angle of 46.3 (3)°. ...[more]

PMID: 22412709

Similar Datasets

5-[(4-Meth-oxy-benz-yl)sulfan-yl]-2-methyl-1,3,4-thia-diazole.

Project description:The title mol-ecule, C(11)H(12)N(2)OS(2), is twisted with a dihedral angle of 83.63?(12)° between the 1,3,4-thia-diazole and benzene rings. The meth-oxy group deviates slightly from the attached benzene ring, with a C-C-O-C torsion angle of 4.2?(4)°. In the crystal, mol-ecules are linked by weak C-H?N inter-actions and stacked along the c axis.

| S-EPMC3050388 | biostudies-literature

2-Methyl-5-[(3-methyl-4-nitro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

Project description:The mol-ecule of the title thia-diazole derivative, C(11)H(11)N(3)O(2)S(2), has a butterfly-like structure and the whole mol-ecule is disordered with a site-occupancy ratio of 0.629?(4):0.371?(4). The mol-ecule is disordered in such a way that the 3-methyl-4-nitro-phenyl units of the major and minor components are approximately related by 180° rotation around the C-N bond axis. The dihedral angle between the 1,3,4-thia-diazole and benzene rings is 70.8?(4)° in the major component and 74.9?(6)° in the minor component. In the crystal, mol-ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter-molecular C-H?O and C-H?? inter-actions and a short C?O contact [3.005?(7)?Å] are present.

| S-EPMC3050181 | biostudies-literature

2-(2,4-Dichloro-phen-oxy-meth-yl)-5-(4-methyl-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C18H13Cl2N3OS, the eight atoms comprising the central imidazo/thia-diazo-lethia-diazole residue are coplanar (r.m.s. deviation = 0.009?Å). The dihedral angle of 8.72?(13)° between the dichloro-benzene and tolyl rings reflects a twist about the O-C(benzene) bond; the Cm-O-Cb-Cb torsion angle = -168.5?(2)° (m = methyl-ene C and b is benzene C). Supra-molecular tapes along the b axis are found in the crystal structure which are mediated by ?-? inter-actions occurring between centrosymmetrically related thia-diazole rings [inter-ring centroid distance = 3.6907?(16)?Å] and between the benzene and tolyl rings [inter-ring centroid distance = 3.7597?(16)?Å].

| S-EPMC3588533 | biostudies-literature

5-(2-Methyl-phen-yl)-1,3,4-thia-diazol-2-amine.

Project description:The asymmetric unit of the title compound, C(9)H(9)N(3)S, contains two crystallographically independent mol-ecules, in which the thia-diazole and tolyl rings are oriented at dihedral angles of 32.25 (3) and 74.50 (3)°. An intra-molecular C-H⋯S inter-action results in the formation of a five-membered ring. In the crystal structure, inter-molecular N-H⋯N hydrogen bonds link the mol-ecules into chains along the a axis. A π-π contact between the thia-diazole rings [centroid-centroid distance = 3.910 (3) Å] may further stabilize the structure. There is also a weak C-H⋯π inter-action.

| S-EPMC2977661 | biostudies-literature

5-({3-[(5-Amino-1,3,4-thia-diazol-2-yl)sulfanylmeth-yl]benz-yl}sulfan-yl)-1,3,4-thia-diazol-2-amine.

Project description:In the title compound, C(12)H(12)N(6)S(4), the two terminal thia-diazole rings are twisted with respect to the central benzene ring, making dihedral angles of 54.28?(4) and 76.56?(3)°. The dihedral angle between the two thia-diazole rings is 27.77?(4)°. Inter-molecular N-H?N hydrogen bonds stabilize the crystal packing, linking the mol-ecules into a tape along the b axis.

| S-EPMC3344171 | biostudies-literature

Bis[(5-phenyl-1,3,4-thia-diazol-2-yl)sulfan-yl]methane.

Project description:The asymmetric unit of the title compound, C(17)H(12)N(4)S(4), contains one half-mol-ecule situated on a twofold rotational axis. In the mol-ecule, the thia-diazole and attached phenyl rings are twisted by 5.8?(3)°.

| S-EPMC3011391 | biostudies-literature

2,5-Bis[(3-chloro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

Project description:The complete mol-ecule of the title compound, C(16)H(12)Cl(2)N(2)S(3), is generated by crystallographic twofold symmetry, with the S atom of the thiadiazole ring lying on the rotation axis. The dihedral angle between the mean planes of the 1,3,4-thia-diazole and benzene rings is 87.19 (7)°. In the crystal, mol-ecules are linked by C-H⋯N inter-actions and short S⋯S contacts [3.3389 (9) Å] occur.

| S-EPMC3379226 | biostudies-literature

1,4-Bis[(5-phenyl-1,3,4-thia-diazol-2-yl)sulfan-yl]butane.

Project description:The asymmetric unit of the title compound, C(20)H(18)N(4)S(4), contains one half-mol-ecule situated on a twofold rotation axis, in which the thia-diazole and phenyl rings are twisted by 7.2?(3)°. In the crystal, weak inter-molecular C-H?? inter-actions link the mol-ecules into layers parallel to (103).

| S-EPMC3052050 | biostudies-literature

2-Isobutyl-6-(4-meth-oxy-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C(15)H(17)N(3)OS, the dihedral angle between the statistically planar imidazo[2,1-b][1,3,4]thia-dia-zole fused-ring system (r.m.s. deviation = 0.002 Å) and the methyoxbenzene ring is 4.52 (6)°. In the crystal, mol-ecules are arranged into columns and stacked down the a axis. The crystal structure is stabilized by weak C-H⋯π and π-π inter-actions [centroid-centroid separations = 3.6053 (8) and 3.7088 (7) Å].

| S-EPMC3051798 | biostudies-literature

Diethyl {(4-methoxy-phen-yl)[5-(4-nitro-phen-yl)-1,3,4-thia-diazol-2-ylamino]meth-yl}phospho-nate.

Project description:The title compound, C(20)H(23)N(4)O(6)PS, was synthesized by the reaction of N-(4-methoxy-benzyl-idene)-5-(4-nitro-phen-yl)-1,3,4-thia-diazol-2-amine and diethyl phosphite. The thia-diazole and nitro-substituted phenyl rings in the mol-ecule are approximately coplanar, the dihedral angle being 5.3 (2)°. The dihedral angle formed by the mean plane through all non-H atoms of both the thia-diazole and the nitro-substituted phenyl ring with the plane of the meth-oxy-substituted phenyl ring is 48.9 (2)°. In the crystal structure, mol-ecules form centrosymmetric dimers as a result of N-H⋯O bonds involving amine H and phosphine oxide O atoms.

| S-EPMC2962010 | 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