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-(4-fluoro-3-methyl-phen-yl)-5-{[(naphthalen-1-yl)-oxy]meth-yl}-1,3,4-oxa-diazole.

ABSTRACT: The title compound, C20H15FN2O2, adopts an almost planar conformation. The oxa-diazole ring makes dihedral angles of 13.90?(1) and 7.93?(1)° with the naphthalene ring system and benzene ring, respectively, while the naphthalene ring system and benzene ring are inclined to one another by 6.35?(1)°. In the crystal, adjacent mol-ecules are linked via C-H?N hydrogen bonds, forming chains propagating along [100]. There are also ?-? inter-actions present [inter-centroid distances = 3.5754?(9) and 3.7191?(12)?Å], linking the chains to form ribbons lying parallel to (011).

SUBMITTER: Govindhan M

PROVIDER: S-EPMC4438827 | biostudies-other | 2015 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-(4-fluoro-3-methyl-phen-yl)-5-{[(naphthalen-1-yl)-oxy]meth-yl}-1,3,4-oxa-diazole.

Govindhan Muniyappan M Subramanian Kathavarayan K Viswanathan Vijayan V Velmurugan Devadasan D

Acta crystallographica. Section E, Crystallographic communications 20150311 Pt 4

The title compound, C20H15FN2O2, adopts an almost planar conformation. The oxa-diazole ring makes dihedral angles of 13.90 (1) and 7.93 (1)° with the naphthalene ring system and benzene ring, respectively, while the naphthalene ring system and benzene ring are inclined to one another by 6.35 (1)°. In the crystal, adjacent mol-ecules are linked via C-H⋯N hydrogen bonds, forming chains propagating along [100]. There are also π-π inter-actions present [inter-centroid distances = 3.5754 (9) and 3.71 ...[more]

PMID: 26029428

Similar Datasets

Crystal structure of 2-{[(naphthalen-1-yl)oxy]meth-yl}-5-(2,4,5-tri-fluoro-phen-yl)-1,3,4-oxa-diazole.

Project description:In the title compound C19H11F3N2O2, the oxa-diazole ring and the naphthalene ring system are approximately planar (r.m.s. deviations of 0.001 and 0.020 Å, respectively) and the oxa-diazole ring makes dihedral angles of 13.11 (1) and 7.59 (1)° with the naphthalene ring system and the tri-fluoro-phenyl ring, respectively. In the crystal, C-H⋯N hydrogen bonds link mol-ecules into chains along the a-axis direction, while C-H⋯F contacts form additional chains along the ac diagonal. These contacts generate sheets of mol-ecules approximately parallel to the (011) plane.

| S-EPMC4350736 | biostudies-literature

Crystal structure of 3-{[4-(2-meth-oxy-phen-yl)piperazin-1-yl]meth-yl}-5-(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione.

Project description:The title compound, C18H20N4O2S2, is a new 1,3,4-oxa-diazole and a key pharmacophore of several biologically active agents. It is composed of a meth-yl(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione moiety linked to a 2-meth-oxy-phenyl unit via a piperazine ring that has a chair conformation. The thio-phene ring mean plane lies almost in the plane of the oxa-diazole ring, with a dihedral angle of 4.35 (9)°. The 2-meth-oxy-phenyl ring is almost normal to the oxa-diazole ring, with a dihedral angle of 84.17 (10)°. In the crystal, mol-ecules are linked by weak C-H⋯S hydrogen bonds and C-H⋯π inter-actions, forming layers parallel to the bc plane. The layers are linked via weak C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [inter-centroid distance = 3.6729 (10) Å], forming a three-dimensional structure. The thio-phene ring has an approximate 180° rotational disorder about the bridging C-C bond.

| S-EPMC4770969 | biostudies-literature

Crystal structures and Hirshfeld surface analysis of 2-(adamantan-1-yl)-5-(4-fluoro-phen-yl)-1,3,4-oxa-diazole and 2-(adamantan-1-yl)-5-(4-chloro-phen-yl)-1,3,4-oxa-diazole.

Project description:The crystal structures of the title adamantane-oxa-diazole hybrid compounds, C18H19FN2O (I) and C18H19ClN2O (II), are built up from an adamantane unit and a halogenophenyl ring, [X = F (I), Cl (II)], in position 5 on the central 1,3,4-oxa-diazole unit. The mol-ecular structures are very similar, only the relative orientation of the halogenophenyl ring in comparison with the central five-membered ring differs slightly. In the crystals of both compounds, mol-ecules are linked by pairs of C-H?N hydrogen bonds, forming inversion dimers with R 2 2(12) ring motifs. In (I) the dimers are connected by C-H?F inter-actions, forming slabs lying parallel to the bc plane. In (II), the dimers are linked by C-H?? and offset ?-? inter-actions [inter-planar distance = 3.4039?(9)?Å], forming layers parallel to (10).

| S-EPMC6505599 | biostudies-literature

5-((Meth-oxy-imino)-{2-[(2-methyl-phen-oxy)meth-yl]phen-yl}meth-yl)-N-phenyl-1,3,4-oxa-diazol-2-amine.

Project description:In the title mol-ecule, C24H22N4O3, the plane of the oxa-diazole ring forms a dihedral angle of 32.41 (12)° with that of the phenyl ring and dihedral angles of 74.51 (10) and 56.38 (10)° with the planes of the benzene rings. In the crystal, pairs of N-H⋯N hydrogen bonds link molecules into inversion dimers featuring R 2 (2)(8) graph-set motifs.

| S-EPMC3998470 | biostudies-literature

Crystal structure of 2-(adamantan-1-yl)-5-(4-bromo-phen-yl)-1,3,4-oxa-diazole.

Project description:In the title mol-ecule, C18H19BrN2O, the benzene ring is inclined to the oxa-diazole ring by 10.44?(8)°. In the crystal, C-H?? inter-actions link the mol-ecules in a head-to-tail fashion, forming chains extending along the c-axis direction. The chains are further connected by ?-? stacking inter-actions, with centroid-centroid distances of 3.6385?(7)?Å, forming layers parallel to the bc plane.

| S-EPMC4257436 | 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

3-(3-Methyl-phen-yl)-5-(quinolin-8-yl-meth-oxy)-1,2,4-oxa-diazole monohydrate.

Project description:In the title compound, C19H15N3O2·H2O, the oxa-diazole ring and the quinoline unit are almost coplanar, making a dihedral angle of 7.66?(8)°. The dihedral angle between the benzene ring and the quinoline system is 25.95?(8)° while that between the benzene and the oxa-diazole rings is 18.88?(9)°. The water mol-ecule is hydrogen bonded to an oxa-diazole N atom and to the quinoline N atom. In the crystal, these units are linked via C-H?O hydrogen bonds, forming two-dimensional net-works lying parallel to the ab plane.

| S-EPMC3790408 | biostudies-literature

5-(Adamantan-1-yl)-3-[(4-fluoro-anilino)meth-yl]-2,3-di-hydro-1,3,4-oxa-diazole-2-thione.

Project description:In the title compound, C19H22FN3OS, the dihedral angle between the inclined oxa-diazole and benzene rings is 52.7?(3)°. In the crystal, helical supra-molecular chains along [100] are sustained by N-H?S hydrogen bonds supported by methyl-ene-benzene C-H?? inter-actions. The crystal studied was an inversion twin with the fractional contribution of the minor component being 0.33?(14).

| S-EPMC3648262 | 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

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

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