Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-tert-butyl-1,3-thia-zolo[4,5-b]pyridine.

ABSTRACT: The title compound, C10H12N2S, does not contain any strong hydrogen-bond donors but two long C-H?N contacts are observed in the crystal structure, with the most linear inter-action linking mol-ecules along [010]. The ellipsoids of the tert-butyl group indicate large librational motion.

SUBMITTER: El-Hiti GA

PROVIDER: S-EPMC4186112 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-tert-butyl-1,3-thia-zolo[4,5-b]pyridine.

El-Hiti Gamal A GA Smith Keith K Hegazy Amany S AS Masmali Ali M AM Kariuki Benson M BM

Acta crystallographica. Section E, Structure reports online 20140801 Pt 9

The title compound, C10H12N2S, does not contain any strong hydrogen-bond donors but two long C-H⋯N contacts are observed in the crystal structure, with the most linear inter-action linking mol-ecules along [010]. The ellipsoids of the tert-butyl group indicate large librational motion. ...[more]

PMID: 25309261

Similar Datasets

Crystal structure of 2-(3-nitro-phen-yl)-1,3-thia-zolo[4,5-b]pyridine.

Project description:In the title compound, C12H7N3O2S, the dihedral angle between the planes of the thia-zolo-pyridine ring system (r.m.s. deviation = 0.005?Å) and the benzene ring is 3.94?(6)°. The nitro group is rotated by 7.6?(2)° from its attached ring. In the crystal, extensive aromatic ?-? stacking [shortest centroid-centroid separation = 3.5295?(9)?Å] links the mol-ecules into (001) sheets.

| S-EPMC4645065 | biostudies-literature

Crystal structure of 2-(2-methyl-phen-yl)-1,3-thia-zolo[4,5-b]pyridine.

Project description:In the title mol-ecule, C13H10N2S, the dihedral angle between the planes through the non-H atoms of the methylbenzene and thi-azo-lopyridine groups is 36.61 (5)°. In the crystal, the thi-azo-lopyridine groups of inversion-related mol-ecules overlap, with a minimum ring-centroid separation of 3.6721 (9) Å. Furthermore, the methylbenzene groups from neighbouring mol-ecules inter-act edge-to-face at an angle of 71.66 (5)°. In addition, weak C-H⋯ N hydrogen bonds form chains exending along [100].

| S-EPMC4571397 | biostudies-literature

Crystal structure of 2-cyclo-hexyl-1,3-thia-zolo[4,5-b]pyridine.

Project description:In the title compound, C12H14N2S, the cyclo-hexane ring adopts a chair conformation with the exocyclic C-C bond in an equatorial orientation. The mean plane through the cyclo-hexane ring (all atoms) is twisted from the thia-zolo-pyridine ring system (r.m.s. deviation = 0.013?Å) by 39.57?(6)°. In the crystal, mol-ecules form (100) sheets, although there are no specific directional inter-actions between them. The crystal stucture was refined as a two-component perfect twin.

| S-EPMC4645017 | biostudies-other

Crystal structure of 2-(1-methyl-eth-yl)-1,3-thia-zolo[4,5-b]pyridine.

Project description:In the title mol-ecule, C9H10N2S, one of the methyl groups is almost co-planar with the thia-zolo-pyridine rings with a deviation of 0.311?(3)?Å from the least-squares plane of the thia-zolo-pyridine group. In the crystal, weak C-H?N hydrogen-bonding inter-actions lead to the formation of chains along [011].

| S-EPMC4420086 | biostudies-other

Crystal structure of catena-poly[[(3-tert-butyl-pyridine-?N)(4-tert-butyl-pyridine-?N)cadmium]-di-?-thio-cyanato-?(2) N:S;?(2) S:N].

Project description:In the crystal structure of the title compound, [Cd(NCS)2(C9H13N)2] n , the Cd(II) cations are coordinated in a slightly distorted octa-hedral geometry by one 3-tert-butyl-pyridine ligand, one 4-tert-butyl-pyridine ligand and two pairs of translationally-equivalent ?-1,3-bridging thio-cyanate ligands, all of which are in general positions. These ?-1,3-bridging thio-cyante anions bridge the Cd(II) cations, forming chains that propagate parallel to the b axis.

| S-EPMC4257453 | biostudies-literature

2,7-Dimethyl-1,3-thia-zolo[4,5-d]pyridazin-4(5H)-one.

Project description:The nine-membered fused-ring system of the title pyridazine derivative, C(7)H(7)N(3)OS, is almost planar (r.m.s. deviation 0.012?Å). In the crystal, the amino H atom forms a hydrogen bond to the ketonic O atom of a neighboring mol-ecule to generate a centrosymmetric dimer.

| S-EPMC3200824 | biostudies-other

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

Crystal structure of (2-methyl-4-phenyl-4H-benzo[4,5]thia-zolo[3,2-a]pyrimidin-3-yl)(phen-yl)methanone.

Project description:In the title compound, C24H18N2OS, the pyrimidine ring has a flat envelope conformation with the methine C atom as the flap. The attached phenyl and benzoyl rings are inclined to the mean plane of the pyrimidine ring by 84.87?(8) and 75.33?(9)°, respectively. The benzo-thia-zolo group is planar (r.m.s. deviation = 0.009?Å) and inclined to the mean plane of the pyrimidine ring by 3.27?(6)°. In the crystal, mol-ecules are linked by pairs of C-H?N hydrogen bonds, forming inversion dimers.

| S-EPMC4420141 | biostudies-literature

2-[4-tert-Butyl-5-(2-chloro-benz-yl)-1,3-thia-zol-2-yl]isoindoline-1,3-dione.

Project description:In the title compound, C(22)H(19)ClN(2)O(2)S, the dihedral angle between the phenyl-ene ring and the phthalimide ring system is 4.4?(1)°. There is no hydrogen bonding or ?-? stacking in the crystal structure.

| S-EPMC3009081 | biostudies-literature

(S)-4-tert-Butyl-2-(1,2,3,4-tetra-hydro-isoquinolin-3-yl)-1,3-thia-zole.

Project description:In the title compound, C(16)H(20)N(2)S, a potential tetra-hydro-isoquinoline (TIQ) thia-zole ligand, the N-containing six-membered ring of the TIQ unit adopts a half-chair conformation. There are four mol-ecules in the asymmetric unit. No classical hydrogen bonds or π-π inter-actions were found in the crystal structure.

| S-EPMC3414942 | 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