Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(5-tert-Butyl-1,3-dithian-2-yl)-5-chloro-2-phenyl-1,3-oxazole.

ABSTRACT: In the title mol-ecule, C(17)H(20)ClNOS(2), the phenyl and oxazole rings are nearly coplanar with an average deviation of 0.022?Å from the mean plane (M). The 1,3-dithiane ring adopts a chair conformation and is twisted in such a way that the C-C(Bu) fragment lies in M (deviations are 0.031 and 0.010?Å, respectively, for the two C atoms).

SUBMITTER: Cui Y

PROVIDER: S-EPMC2960807 | biostudies-literature | 2008

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(5-tert-Butyl-1,3-dithian-2-yl)-5-chloro-2-phenyl-1,3-oxazole.

Cui Yongliang Y Liu Lei L Liu Ming M Duan Yousheng Y Liu Shangzhong S

Acta crystallographica. Section E, Structure reports online 20080206 Pt 3

In the title mol-ecule, C(17)H(20)ClNOS(2), the phenyl and oxazole rings are nearly coplanar with an average deviation of 0.022 Å from the mean plane (M). The 1,3-dithiane ring adopts a chair conformation and is twisted in such a way that the C-C(Bu) fragment lies in M (deviations are 0.031 and 0.010 Å, respectively, for the two C atoms). ...[more]

PMID: 21201886

Similar Datasets

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

5-tert-Butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-thien-yl]-1,3-benzoxazole.

Project description:The title compound, C(26)H(26)N(2)O(2)S, was prepared by the reaction of thio-phene-2,5-dicarboxylic acid and 2-amino-4-tert-butyl-phenol. One of the tert-butyl groups is disordered over two conformations, with occupancies of 0.539 (1) and 0.461 (2). The two 1,3-benzoxazole rings are almost planar, with dihedral angles of 0.83 (18) and 1.64 (17)° between the five- and six-membered rings. The thio-phene ring makes dihedral angles of 21.54 (19) and 4.49 (18)° with the planes of the five-membered oxazole rings. The crystal packing is controlled by π-π stacking inter-actions involving the thio-phene and benzene rings, with a centroid-centroid distance of 3.748 (2) Å.

| S-EPMC2959973 | biostudies-literature

3-(4-Chloro-phen-yl)-5-phenyl-4,5-di-hydro-1,3-oxazole.

Project description:In the title compound, C(15)H(12)ClNO, the isoxazoline ring adopts an envelope conformation with the C atom bearing an unsubstituted phenyl ring as the flap atom. The chlorinated phenyl group is nearly in-plane with the four coplanar atoms of the heterocycle and the corresponding mean planes enclosing an angle of 1.16?(7)°. The unsubstituted phenyl group attached to the envelope flap atom approaches a nearly perpendicular orientation relative to the isoxazoline ring with a dihedral angle of 74.93?(7)°. In the crystal, weak C-H?O, C-H?N and C-H?? inter-actions connect the mol-ecules into layers perpendicular to the a axis.

| S-EPMC3515301 | biostudies-other

5-(4-Fluoro-phen-yl)-2-[2-(5-phenyl-1,3-oxazol-2-yl)phen-yl]-1,3-oxazole.

Project description:In the title compound, C(24)H(15)FN(2)O(2), the dihedral angles between the central benzene ring and the oxazole rings are 10.7 (6) and 64.1 (5)°. The dihedral angles between the oxazole rings and their pendant rings are 2.0 (3) and 24.3 (2)°. The F atoms are disordered over two sites with occupancies of 0.627 (3) and 0.373 (3) in the phenyl-ene-oxazol-yl-phenyl and in oxazol-yl-phenyl fragments, respectively. In the crystal structure, mol-ecules are linked through a network of C-H⋯F and weak π-π stacking inter-actions.

| S-EPMC3007962 | biostudies-literature

[4-(Di-tert-butyl-fluoro-silan-yl)phenyl]methanol.

Project description:The asymmetric unit of the title compound, C(15)H(25)FOSi, contains two independent mol-ecules. Each of the Si atoms approximates the expected tetra-hedral geometry with Si-F bond lengths of 1.6128 (11) and 1.6068 (11) Å in the two independent mol-ecules. In the crystal, supra-molecular chains along a are found mediated by O-H⋯O hydrogen bonds.

| S-EPMC3007959 | biostudies-literature

3,3'-Di-tert-butyl-1,1'-[1,3-phenyl-enebis(methyl-ene)]diurea.

Project description:The title compound, C(18)H(30)N(4)O(2), contains two tert-butyl urea groups, each connected to a benzene ring though a methyl-ene group. One of the groups occupies a position almost normal to the aromatic plane with a C-N-C-C torsion angle of -94.4?(4)°, while the other is considerably twisted from the ring with a C-N-C-C torsion angle of -136.1?(4)°. In the crystal, pairs of mol-ecules are connected to each other, forming centrosymmetric dimers in which two NH groups of one mol-ecule act as hydrogen-bond donors to one carbonyl O atom of the other mol-ecule. The dimers are linked into sheets parallel to (100) by N-H?O hydrogen bonds involving the remaining N-H and C=O groups.

| S-EPMC2983681 | biostudies-literature

1,4-Bis[4-(tert-butyl-sulfan-yl)phen-yl]buta-1,3-diyne.

Project description:The asymmetric unit of the title compound, C(24)H(26)S(2), consits of one half-mol-ecule, which is located on a center of inversion. The two benzene rings are exactly coplanar while the tert-butyl group is oriented nearly perpendicular to the ring plane [C-S-C-C = -81.14 (11)°].

| S-EPMC3344644 | biostudies-literature

2,4-Di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxy-phen-yl)eth-yl]phenyl 4-methyl-benzene-sulfonate.

Project description:The title compound, C(37)H(52)O(4)S, was obtained by the reaction of 6,6'-(ethane-1,1-di-yl)bis-(2,4-di-tert-butyl-phenol) and 4-methyl-benzene-1-sulfonyl chloride. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond. Two of the tert-butyl groups are disordered over two sets of sites with occupancies 0.530?(15)/0.470?(15) and 0.615?(11)/0.385?(11).

| S-EPMC2968069 | biostudies-literature

tert-Butyl 2-(6-{2-[2-(4-fluoro-phen-yl)-5-isopropyl-3-phenyl-4-(phenyl-carbamo-yl)pyrrol-1-yl]eth-yl}-2,2-dimethyl-1,3-dioxan-4-yl)acetate.

Project description:The title compound, C40H47FN2O5, crystallizes with two independent but similar mol-ecules in the asymmetric unit. In the crystal, mol-ecules are linked into chains along [100] by inter-molecular N-H?O hydrogen bonds.

| S-EPMC3884295 | biostudies-literature

2-tert-Butyl-6-[(4-chloro-2-nitro-phen-yl)diazen-yl]-4-methylphenol.

Project description:In the title compound, C(17)H(18)ClN(3)O(3), the dihedral angle between the planes of the two benzene rings is 1.03?(7)°. The overall conformation of the mol-ecule is influenced, in part, by electron delocalization and by an intra-molecular bifurcated O-H?(O,N) hydrogen bonds. The O atoms of the nitro group, one of which serves as an H bond acceptor, are disordered over two sets of sites with refined occupancies of 0.56?(3) and 0.44?(3).

| S-EPMC2969205 | 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