Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-{1-[(2-Chloro-thia-zol-5-yl)meth-yl]-5-methyl-1H-1,2,3-triazol-4-yl}ethanone.

ABSTRACT: In the title compound, C(9)H(9)ClN(4)OS, the two rings enclose a dihedral angle of 84.67?(11)°. Inter-molecular C-H?O and C-H?N hydrogen bonds stabilize the crystal packing.

SUBMITTER: Chen XB

PROVIDER: S-EPMC2971258 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-{1-[(2-Chloro-thia-zol-5-yl)meth-yl]-5-methyl-1H-1,2,3-triazol-4-yl}ethanone.

Chen Xiao-Bao XB Tian Jia-Hua JH Xu Jing J Yu Yong Y Wang Qun Q

Acta crystallographica. Section E, Structure reports online 20091023 Pt 11

In the title compound, C(9)H(9)ClN(4)OS, the two rings enclose a dihedral angle of 84.67 (11)°. Inter-molecular C-H⋯O and C-H⋯N hydrogen bonds stabilize the crystal packing. ...[more]

PMID: 21578430

Similar Datasets

Ethyl 1-[(2-chloro-1,3-thia-zol-5-yl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate.

Project description:In the title compound, C(10)H(11)ClN(4)O(2)S, the triazole ring carries methyl and ethoxy-carbonyl groups and is bound via a methyl-ene bridge to a chloro-thia-zole unit. There is also evidence for significant electron delocalization in the triazolyl system. Intra- and inter-molecular C-H⋯O hydrogen bonds together with strong π-π stacking inter-actions [centroid-centroid distance 3.620 (1) Å] stabilize the structure.

| S-EPMC2960093 | biostudies-literature

1-{1-[2,8-Bis(trifluoro-meth-yl)-4-quin-olyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethanone.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(10)F(6)N(4)O. The triazole ring is not coplanar with the quinoline ring system; the dihedral angle between the two planes being 74.47?(12) and 63.97?(13)° in the two mol-ecules. The crystal structure is characterized by inter-molecular C-H?F, C-H?N and C-H?O hydrogen bonding. Weak intra-molecular C-H?F inter-actions are observed. Disorder is observed in two F atoms of one of the trifluoro-methyl groups of one independent mol-ecule [occupancy ratios 0.77?(3):0.23?(3) and 0.77?(4):0.23?(4)] and in all three F atoms of one of the trifluoro-methyl groups of the second independent mol-ecule [occupancy ratios 0.520?(14):0.480?(14), 0.615?(17):0.385?(17) and 0.783?(11):0.217?(11)]. The O atom is also disordered over two positions with occupancies of 0.60?(13) and 0.40?(13) in the first mol-ecule.

| S-EPMC2983247 | biostudies-literature

1-[5-Methyl-1-(4-nitro-phen-yl)-1H-1,2,3-triazol-4-yl]ethanone.

Project description:The asymmetric unit of the title compound, C11H10N4O3, contains two independent mol-ecules in which the benzene rings make dihedral angles of 38.3?(2) and 87.1?(2)° with respect to the triazole rings. In the crystal, the mol-ecules are linked by C-H?O hydrogen bonds, forming chains along [021]. Further, weak C-O?? [3.865?(5)?Å, 83.8?(3)°] and N-O?? [3.275?(5) and 3.240?(6)?Å, 141.8?(4) and 102.8?(3)°] inter-actions are observed.

| S-EPMC3884370 | biostudies-literature

2-Bromo-1-[1-(4-bromo-phen-yl)-5-methyl-1H-1,2,3-triazol-4-yl]ethanone.

Project description:The asymmetric unit of the title compound, C11H9Br2N3O, contains two crystallographically independent mol-ecules with similar geometries; the Br-C-C=O torsion angles are 1.2?(4) and -2.8?(4)°, and the benzene and triazole rings are inclined o one another by 51.90?(16) and 51.88?(16)°. The two molecules are related by a pseudo-screw 21 axis directed along [100]. In the crystal, mol-ecules are linked into a three-dimensional network by weak C-H?O and C-H?N hydrogen bonds and secondary Br?Br [3.5991?(8) and 3.6503?(9)?Å] inter-actions.

| S-EPMC4120528 | biostudies-literature

5-(3-Chloro-phen-ylsulfan-yl)-1-methyl-3-trifluoro-methyl-1H-pyrazole-4-carbaldehyde O-[(2-chloro-1,3-thia-zol-5-yl)meth-yl]oxime.

Project description:In the title compound, C(16)H(11)Cl(2)F(3)N(4)OS(2), the benzene ring and the thia-zole ring make dihedral angles of 83.2?(3) and 78.3?(3)°, respectively, with the pyrazole ring. The crystal packing shows S?N contacts of 3.309?(2)?Å.

| S-EPMC3254498 | biostudies-literature

Crystal structure of 1-(2,4-di-methyl-phen-yl)-2-(4-tri-methyl-silyl-1H-1,2,3-triazol-1-yl)ethanone.

Project description:The asymmetric unit of the title compound, C15H21N3OSi, contains two mol-ecules with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.163?Å). The dihedral angles between the planes of the 1,2,3-triazole and 2,4-di-methyl-benzene rings are 27.0?(3) and 19.5?(3)°. In the crystal, mol-ecules are linked by very weak C-H?O and C-H?N hydrogen bonds to generate [100] chains. The chains are cross-linked by C-H?? inter-actions.

| S-EPMC4257412 | biostudies-literature

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-yl]-2H-1,4-benzo-thia-zin-3(4H)-one.

Project description:In the title compound, C18H16N4OS, the six-membered heterocycle of the benzo-thia-zine fragment exhibits a screw-boat conformation. The dihedral angles between the plane through the triazole ring and those through the fused and terminal benzene rings are 76.68 (11) and 71.0 (1)°, respectively; the benzene rings are nearly perpendicular [dihedral angle = 79.6 (1)°]. In the crystal, mol-ecules are linked by C-H⋯N and C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3998319 | biostudies-literature

4-{[1-(4-Ethoxy-phen-yl)-5-methyl-1H-1,2,3-triazol-4-yl]diphenyl-meth-yl}morpholine.

Project description:The title compound, C(28)H(30)N(4)O(2), synthesized from 4-[1-(4-ethoxy-phen-yl)-5-methyl-1H-1,2,3-triazol-4-yl]diphenyl-meth-an-ol and morpholine, consists of a subsituted triazolyl group and a morpholinyl group that crowd the aliphatic C atom of a diphenyl-methyl unit [C(triaz)-C-N(morph) = 110.1?(1)° and C(phen-yl)-C-C(phen-yl) = 103.9?(1)°]. The morpholine ring adopts a chair conformation.

| S-EPMC2961387 | biostudies-literature

{5-Methyl-1-[8-(trifluoro-meth-yl)quinolin-4-yl]-1H-1,2,3-triazol-4-yl}(morpholino)methanone.

Project description:In the title mol-ecule, C(18)H(16)F(3)N(5)O(2), the dihedral angle between the pyridine ring and the fused benzene ring is 4.50 (10)°. The triazole ring makes dihedral angles of 54.48 (12) and 57.91 (11)° with the pyridine and benzene rings, respectively. The morpholine ring atoms are disordered over two positions; the site-occupancy factors are ca 0.53 and 0.47. Inter-molecular C-H⋯F hydrogen bonding is found in the crystal structure. Furthermore, C-H⋯O and C-H⋯N intra-molecular contacts are also present.

| S-EPMC2959961 | biostudies-literature

3-[(2-Chloro-1,3-thia-zol-5-yl)meth-yl]-5-methyl-1,3,5-oxadiazinan-4-one.

Project description:In the title compound, C(8)H(10)ClN(3)O(2)S, the oxadiazinane ring is in a sofa conformation with the ring O atom deviating from the best plane of the remaining five atoms by 0.636?(2)?Å. A short intra-molecular C-S?O=C contact [S?O 3.122?(2)?Å, C-S?O 80.0?(2)°] is observed between the two mol-ecular fragments bridged by the methyl-ene group. In the crystal, C-H?O hydrogen bonds link mol-ecules, forming chains along the b axis.

| S-EPMC3515215 | 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