Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4,6-Dichloro-1,3,5-triazin-2-yl)-2,2-dimethyl-1,3-oxazolidine.

ABSTRACT: In the title compound, C(8)H(10)Cl(2)N(4)O, the dichloro-substituted triazine ring and the quasi-plane of the five-membered dimethyl-substituted oxazolidine unit, in which the O atom lies 0.228 (1) Å out of the least-squares plane, are close to being coplanar [dihedral angle = 4.99 (10)°]. In the crystal, mol-ecules are linked by inter-molecular C-H⋯Cl inter-actions, forming chains extend along the a axis. Also present are weak π-π inter-actions between triazine rings [minimum ring centroid separation = 3.7427 (11) Å].

SUBMITTER: Zou YC

PROVIDER: S-EPMC3393952 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(4,6-Dichloro-1,3,5-triazin-2-yl)-2,2-dimethyl-1,3-oxazolidine.

Zou Ye-Cheng YC Hu Zhi-Yong ZY Cao Duan-Lin DL

Acta crystallographica. Section E, Structure reports online 20120620 Pt 7

In the title compound, C(8)H(10)Cl(2)N(4)O, the dichloro-substituted triazine ring and the quasi-plane of the five-membered dimethyl-substituted oxazolidine unit, in which the O atom lies 0.228 (1) Å out of the least-squares plane, are close to being coplanar [dihedral angle = 4.99 (10)°]. In the crystal, mol-ecules are linked by inter-molecular C-H⋯Cl inter-actions, forming chains extend along the a axis. Also present are weak π-π inter-actions between triazine rings [minimum ring centroid sepa ...[more]

PMID: 22798817

Similar Datasets

Methyl 2-(4,6-dichloro-1,3,5-triazin-2-yl-amino)acetate.

Project description:The title compound, C(6)H(6)Cl(2)N(4)O(2), was prepared by the nucleophilic substitution of 2,4,6-trichloro-1,3,5-triazine by glycine methyl ester hydro-chloride, and was isolated from the reaction by using flash chromatography. The crystal structure at 150 K reveals the presence two crystallographically independent mol-ecules in the asymmetric unit which differ in the orientation of the pendant methoxy-carbonyl group. Each mol-ecular unit is engaged in strong and highly directional N-H⋯N hydrogen-bonding inter-actions with a symmetry-related mol-ecule, forming supra-molecular dimers which act as the synthons in the crystal packing.

| S-EPMC2977099 | biostudies-literature

2,2'-{[4,6-Bis(octyl-amino)-1,3,5-triazin-2-yl]aza-nedi-yl}diethanol.

Project description:In the title compound, C(23)H(46)N(6)O(2), the two hy-droxy groups are located on opposite sides of the triazine ring. One of the hy-droxy groups links with the triazine N atom via an intra-molecular O-H⋯N hydrogen bond. Inter-molecular O-H⋯N and N-H⋯O hydrogen bonding is observed in the crystal structure. π-π stacking is also observed between parallel triazine rings of adjacent mol-ecules, the centroid-centroid distance being 3.5944 (14) Å.

| S-EPMC3295417 | biostudies-literature

5,5'-[(2,4-Dichloro-phen-yl)methyl-ene]bis-(2,2-dimethyl-1,3-dioxane-4,6-dione).

Project description:The title compound, C(19)H(18)Cl(2)O(8), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 2,4-dichloro-benzaldehyde in ethanol. The two 1,3-dioxane rings exhibit boat conformations. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O and C-H⋯Cl hydrogen bonds, forming chains parallel to the a axis.

| S-EPMC3212288 | biostudies-literature

9-{4-[(E)-2-(4,6-Dimethyl-1,3,5-triazin-2-yl)ethen-yl]phen-yl}-9H-carbazole.

Project description:In the crystal structure of the title compound, C(25)H(20)N(4), the triazinyl ring is nearly coplanar with the planar (r.m.s. deviation = 0.028 Å) phenyl-ethenyl unit, the twist being only 5.8 (2)°; however, the planar carbazolyl unit (r.m.s. deviation = 0.008 Å) is twisted by 47.8 (1)° with respect to the phenyl-ethenyl unit. The nonplanar nature of the mol-ecule explains the phenomenon of light emission at short wavelengths in the solid state but at long wavelengths in solution.

| S-EPMC2970030 | biostudies-literature

(4S)-(-)-4-Benzyl-2,2-dimethyl-3-o-toluoyl-1,3-oxazolidine.

Project description:The absolute configuration of the title compound, C(20)H(23)NO(2), has been confirmed as 4S. The benzyl residue and H atom at the asymmetric C-atom centre occupy pseudo-axial and bis-ectional positions, respectively. The oxazolidine ring adopts an envelope conformation. In the crystal structure, the mol-ecular packing is stabilized by non-classical C-H⋯O hydrogen bonds.

| S-EPMC3009175 | biostudies-literature

4,6-Dichloro-2-{[(E)-(3-{[(E)-3,5-dichloro-2-hy-droxy-benzyl-idene]amino}-2,2-dimethyl-prop-yl)imino]-meth-yl}phenol.

Project description:In the title compound, C(19)H(18)Cl(4)N(2)O(2), a potential tetra-dentate Schiff base ligand, the dihedral angle between the two benzene rings is 48.01?(10)°. The configuration about the two C=N bonds is E and two intra-molecular O-H?N hydrogen bonds make S(6) ring motifs. In the crystal, mol-ecules are linked along the b axis via inter-molecular C-H?Cl inter-actions. The crystal structure is further stabilized by an inter-molecular ?-? inter-action [centroid-centroid distance = 3.5744?(12)?Å].

| S-EPMC3254485 | biostudies-other

2,2-Dimethyl-5-[(pyridin-2-yl-amino)-methyl-idene]-1,3-dioxane-4,6-dione.

Project description:In the title compound, C(12)H(12)N(2)O(4), the dihedral angle between the pyridine and enamine planes is 3.5 (3)°, while the angle between the dioxanedione (seven atoms) and enamine planes is 4.6 (3)°. The dioxane ring approximates an envelope conformation.

| S-EPMC3051715 | biostudies-literature

2-{4-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-yl-idene)methyl-amino]phen-yl}acetonitrile.

Project description:The title compound, C(15)H(14)N(2)O(4), is approximately planar, with a dihedral angle of 6.48 (4)° between the amino-methyl-ene unit and the planar five-atom part of the dioxane ring, and a dihedral angle of 2.40 (4)° between amino-methyl-ene unit and the phenyl-ene ring. The dioxane ring is envelope shaped, with the dimethyl-substituted C atom that represents the flap 0.535 (8) Å out of the plane. The mol-ecule has an intra-molecular N-H⋯O hydrogen bond.

| S-EPMC2969579 | biostudies-literature

4-[2-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-yl-idene)hydrazin-1-yl]benzo-nitrile.

Project description:In the title compound, C(13)H(11)N(3)O(4), the dioxane ring adopts an envelope conformation with the C atom bonded to the dimethyl group in the flap position [deviation = 0.613 (1) Å]. The nitrile group and the attached benzene ring are roughly coplanar [maximum deviation = 0.087 (1) Å]. An intra-molecular N-H⋯O hydrogen bond involving the hydrazinyl group generates an S(6) ring. The N-N and C-N bond lengths indicate that the compound may be a mixture of the azo and hydrazone tautomeric forms but the presence of the N-bound H atom supports the hydrazone form. The crystal structure is stabilized by weak inter-molecular C-H⋯O, C-H⋯N and C-H⋯π inter-actions.

| S-EPMC3007023 | biostudies-literature

2,2-Dimethyl-5-{[(4-nitro-phen-yl)amino]-methyl-idene}-1,3-dioxane-4,6-dione.

Project description:In the title compound, C(13)H(12)N(2)O(6), the dihedral angle between the benzene ring and the amino-methyl-ene unit is 5.42?(16)°, while the angle between the amino-methyl-ene unit and the dioxane ring is 3.06?(43)°. The dioxane ring shows a half-boat conformation, in which the C atom between the dioxane ring O atoms is 0.464?(10)?Å out of the plane. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation. In the crystal, a three-dimensional framework is built up via inter-molecular N-H?O hydrogen bonds.

| S-EPMC3051475 | 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