Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Bromo-benzoic acid-6-(4-bromo-phen-yl)-3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole (1/1).

ABSTRACT: In the title 1:1 co-crystal, C(10)H(7)BrN(4)S·C(7)H(5)BrO(2), the triazolothia-diazole system is approximately planar [with a maximum deviation of 0.030?(4)?Å] and forms a dihedral angle of 8.6?(1)° with the bromo-phenyl ring. In the carb-oxy-lic acid mol-ecule, the carboxyl group is rotated by 6.4?(3)° out of the benzene ring plane. The crystal structure features O-H?N and C-H?O hydrogen bonds, ?-? stacking inter-actions [centroid-centroid distances = 3.713?(2), 3.670?(2) and 3.859?(3)?Å] and short S?N [2.883?(4)?Å] contacts.

SUBMITTER: Kapoor K

PROVIDER: S-EPMC3344123 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Bromo-benzoic acid-6-(4-bromo-phen-yl)-3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole (1/1).

Kapoor Kamini K Gupta Vivek K VK Paul Satya S Sahi Seema S Kant Rajni R

Acta crystallographica. Section E, Structure reports online 20120324 Pt 4

In the title 1:1 co-crystal, C(10)H(7)BrN(4)S·C(7)H(5)BrO(2), the triazolothia-diazole system is approximately planar [with a maximum deviation of 0.030 (4) Å] and forms a dihedral angle of 8.6 (1)° with the bromo-phenyl ring. In the carb-oxy-lic acid mol-ecule, the carboxyl group is rotated by 6.4 (3)° out of the benzene ring plane. The crystal structure features O-H⋯N and C-H⋯O hydrogen bonds, π-π stacking inter-actions [centroid-centroid distances = 3.713 (2), 3.670 (2) and 3.859 (3) Å] and s ...[more]

PMID: 22606126

Similar Datasets

6-(2-Methyl-phen-yl)-3-(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(19)H(18)N(4)O(3)S, the planar central heterocylic ring system is oriented with respect to the trimethoxy-phenyl and 2-methyl-phenyl rings at dihedral angles of 4.43?(3) and 4.32?(3)°, respectively. The dihedral angle between the two benzene rings is 7.65?(4)°. In the crystal structure, inter-molecular C-H?N hydrogen bonds link the mol-ecules into centrosymmetric R(2) (2)(18) dimers. These dimers are connected via a C-H?? contact between the 2-methyl-phenyl and trimethoxy-phenyl rings, and a ?-? contact between the thia-diazole and trimethoxy-phenyl rings [interplanar distance 3.51?Å, dihedral angles 4.17(4)°]. An intramolecular C-H?N hydrogen bond is also present.

| S-EPMC2962111 | 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?? contact between a methyl group and a trimethoxy-phenyl ring, and a ?-? contact between the central heterocyclic ring system and a trimethoxy-phenyl ring [centroid-centroid distance = 3.640?(1)?Å].

| S-EPMC2962044 | biostudies-literature

3-Methyl-6-trichloro-methyl-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the crystal structure of the title compound, C(5)H(3)Cl(3)N(4)S, two mol-ecules related by a centre of symmetry demonstrate extremely short inter-molecular S?N contacts of 2.783?(2)?Å. The crystal packing also exhibits ?-? inter-actions indicated by a short distance of 3.340?(1)?Å between the centroids of the triazole rings of neighbouring mol-ecules.

| S-EPMC3089198 | biostudies-other

6-(4-Pyrid-yl)-3-(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(17)H(15)N(5)O(3)S, the planar central heterocylic ring system is oriented at dihedral angles of 5.32?(4) and 9.41?(4)°, respectively with respect to trimethoxy-phenyl and pyridine rings. Intra-molecular C-H?N, C-H?O and C-H?S hydrogen bonds result in the formation of a nearly planar six-membered ring, which is oriented at a dihedral angle of 3.07?(5)° with respect to the central heterocylic ring system, and non-planar six- and five-membered rings having twist and envelope conformations, respectively. In the crystal structure, inter-molecular C-H?N and C-H?O hydrogen bonds link the mol-ecules. There is a C-H?? contact between the pyridine ring and a methyl group and a ?-? contact between the central heterocylic ring system and the trimethoxy-phenyl ring [centroid-centroid distance = 3.758?(1)?Å].

| S-EPMC2962241 | biostudies-literature

6-(3-Pyrid-yl)-3-(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(17)H(15)N(5)O(3)S, the planar central heterocylic ring system is oriented with respect to the benzene and pyridine rings at dihedral angles of 6.61?(3) and 19.22?(3)°, respectively. An intra-molecular C-H?N hydrogen bond results in the formation of a six-membered ring, adopting a flattened boat conformation. In the crystal structure, inter-molecular C-H?N hydrogen bonds link the mol-ecules.

| S-EPMC2962035 | biostudies-literature

6-(Adamantan-1-yl)-3-(3-fluoro-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:The title mol-ecule, C(19)H(19)FN(4)S, displays C(s) mol-ecular symmetry, in which the crystallographic mirror plane bis-ects the adamantan-1-yl unit while the 3-fluoro-phenyl triazole ring is located on the mirror plane. The F atom of the 3-fluoro-phenyl ring is positionally disordered [occupancy ratio 0.9:0.1]. In the crystal, ?-? inter-actions between the triazole and phenyl rings occur [centroid-centroid distance = 3.5849?(7)?Å] and weak C-H?F inter-actions form a ribbon propagating in [010].

| S-EPMC3011398 | biostudies-literature

3-(2-Fluoro-phen-yl)-6-(phenoxy-meth-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia-diazo-les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro-phenyl and phenyl rings are 20.21?(3) and 5.43?(1)°, respectively; the dihedral angle between the two benzene rings is 15.80?(4)°.

| S-EPMC2961052 | biostudies-literature

6-(1-Adamant-yl)-3-(2-fluoro-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the title compound, C(19)H(19)FN(4)S, the planes of the 2-fluoro-phenyl and 1,2,4-triazolo[3,4-b][1,3,4]thia-diazole ring systems are oriented at a dihedral angle of 48.98?(6)°. In the crystal, weak C-H?S and C-H?? inter-actions may help to establish the packing and ?-? inter-actions between the centroids of the benzene rings at a distance of 3.8792?(13)?Å occur.

| S-EPMC2969597 | biostudies-literature

6-(1-Adamant-yl)-3-(2-chloro-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the title compound, C(19)H(19)ClN(4)S, the 2-chloro-phenyl and [1,2,4]triazolo[3,4-b] [1,3,4]thia-diazole fragments (r.m.s. deviations of 0.015 and 0.017 Å, respectively) are oriented at a dihedral angle of 55.76 (6)°. The adamantane group exhibits extensive rotational disorder about the single C-C bond to the thia-diazole ring, which was modelled as occupying four orientations each with 0.25 occupancy. In the crystal, the chloro-phenyl rings exhibit π-π stacking inter-actions with centroid-centroid distances of 3.9526 (18) Å.

| S-EPMC3099922 | biostudies-literature

3-Ethyl-6-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the mol-ecule of the title compound, C(17)H(22)N(4)S, the triazolothia-diazole ring system is essentially planar and forms a dihedral angle of 74.34?(6)° with the benzene ring. In the crystal structure, mol-ecules are linked into chains running along the b axis by C-H?? inter-actions; adjacent chains are cross-linked via C-H?N hydrogen bonds and short S?N contacts [3.2694?(14) and 3.2953?(14)?Å].

| S-EPMC2960717 | 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