Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(S)-4-(2-Chloro-propan-2-yl)-1-(2,2,2-trichloro-eth-yl)cyclo-hexene.

ABSTRACT: The title compound, C(11)H(16)Cl(4), was synthesized by the reaction of (1S)-?-pinene with triethyl-amine in the presence of ZnCl(2). The cyclo-hexene ring assumes a half-boat conformation. The crystal packing is governed only by van der Waals inter-actions. The structure, which has been refined in P2(1), presents a striking P2(1)/m pseudosymmetry.

SUBMITTER: Boualy B

PROVIDER: S-EPMC3100074 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(S)-4-(2-Chloro-propan-2-yl)-1-(2,2,2-trichloro-eth-yl)cyclo-hexene.

Boualy Brahim B Harrad Mohamed Anoir MA Firdoussi Larbi El LE Ali Mustapha Ait MA Rizzoli Corrado C

Acta crystallographica. Section E, Structure reports online 20110323 Pt 4

The title compound, C(11)H(16)Cl(4), was synthesized by the reaction of (1S)-β-pinene with triethyl-amine in the presence of ZnCl(2). The cyclo-hexene ring assumes a half-boat conformation. The crystal packing is governed only by van der Waals inter-actions. The structure, which has been refined in P2(1), presents a striking P2(1)/m pseudosymmetry. ...[more]

PMID: 21754224

Similar Datasets

4'-Chloro-biphenyl-3-yl 2,2,2-trichloro-ethyl sulfate.

Project description:The title compound, C(14)H(10)Cl(4)O(4)S, is a 2,2,2-trichloro-ethyl-protected precursor of 4'-chloro-biphenyl-3-yl sulfate, a sulfuric acid ester of 4'-chloro-biphenyl-3-ol. The C(aromatic)-O and O-S bond lengths of the C(aromatic)-O-S unit are comparable to those in structurally analogous biphenyl-4-yl 2,2,2-trichloro-ethyl sulfates with no electro-negative chlorine substituent in the benzene ring with the sulfate ester group. The dihedral angle between the aromatic rings is 27.47 (6)°.

| S-EPMC3008081 | biostudies-literature

4'-Chloro-biphenyl-4-yl 2,2,2-trichloro-ethyl sulfate.

Project description:The title compound, C(14)H(10)Cl(4)O(4)S, is an inter-mediate in the synthesis of the PCB sulfate monoester of 4'-chloro-biphenyl-4-ol. Both the sulfate monoester and 4'-chloro-biphenyl-4-ol are metabolites of PCB 3 (4-chloro-biphen-yl). There are two mol-ecules with different conformations in the asymmetric unit. The solid state dihedral angles between the benzene rings are 18.52 (10) and 41.84 (16)° in the two mol-ecules, whereas the dihedral angles between the least-squares plane of the sulfated benzene ring and O-S (Ar-C-O-S) are 66.2 (3) and 89.3 (3)°. The crystal was an inversion twin with a refined component fraction of 0.44 (7).

| S-EPMC2959825 | biostudies-literature

N,N'-Bis(2-chloro-benz-yl)-N''-(2,2,2-trichloro-acet-yl)phospho-ric triamide.

Project description:The P atom in the title compound, C(16)H(15)Cl(5)N(3)O(2)P, exhibits a tetra-hedral coordination geometry and the phosphoryl and carbonyl groups are anti with respect to one another. The dihedral angle between the benzene rings is 44.90?(15)°. One of the 2-chloro-benzyl-amido fragments is disordered over two sets of sites with occupancies of 0.8823?(17) and 0.1177?(17). In the crystal, adjacent mol-ecules are linked via N-H?O(P) and N-H?O(C) hydrogen bonds into an extended chain running parallel to the a axis.

| S-EPMC3213494 | biostudies-literature

4,5,6,7-Tetra-chloro-2-(2,2,2-trifluoro-eth-yl)isoindoline-1,3-dione.

Project description:In the title compound, C(10)H(2)Cl(4)F(3)NO(2), the isoindoline ring system is almostplanar, the maximum atomic deviation being 0.064?(2)?Å. The C-C bond of the ethyl-ene group is twisted with respect to the isoindoline plane by a dihedral angle of 59.58?(12)°. In the crystal, weak inter-molecular C-H?F hydrogen bonding links the mol-ecules into supra-molecular chains running along the a axis. A short inter-molecular Cl?O contact of 2.950?(3)?Å is also observed.

| S-EPMC3006784 | biostudies-literature

3,4',5-Trichloro-biphenyl-4-yl 2,2,2-trichloro-ethyl sulfate.

Project description:Crystals of the title compound, C14H8Cl6O4S, are twinned by inversion, with unequal components [0.85 (3):0.15 (3)]. The asymmetric unit contains two independent mol-ecules that are related by a pseudo-inversion center. The Car-O [1.393 (9) and 1.397 (9) Å] and ester S-O bond lengths [1.600 (5) and 1.590 (5) Å] of both mol-ecules are comparable to the structurally related 2,3,5,5-trichloro-biphenyl-4-yl 2,2,2-trichloro-ethyl sulfate. The dihedral angles between the benzene rings in the two mol-ecules are 37.8 (2) and 35.0 (2)°.

| S-EPMC3629655 | biostudies-literature

2,2,2-Trichloro-N-(3,4-dimethyl-phen-yl)acetamide.

Project description:The conformation of the N-H bond in the title compound, C(10)H(10)Cl(3)NO, is anti to the C=O bond. The amide H atom exhibits both intra-molecular N-H⋯Cl and inter-molecular N-H⋯O hydrogen bonding. The latter inter-actions link the mol-ecules into infinite chains.

| S-EPMC2977724 | biostudies-literature

2,2,2-Trichloro-N-(2,5-dimethyl-phen-yl)acetamide.

Project description:The N-H bond in the title compound, C(10)H(10)Cl(3)NO, is syn to the 2-methyl and anti to the 5-methyl substituent of the aromatic ring. Adjacent mol-ecules are linked into chains through N-H⋯O hydrogen bonding. Two Cl atoms are each disordered equally over two sites.

| S-EPMC2961108 | biostudies-literature

Crystal structure of 6-chloro-5-(2-chloro-eth-yl)-3-(propan-2-yl-idene)indolin-2-one.

Project description:The title compound, C13H13Cl2NO, has a 3-(propan-2-yl-idene)indolin-2-one core with a Cl atom and a chloro-ethyl substituent attached to the aromatic ring. Two atoms of the aromatic ring and the chloro-ethyl substituent atoms are disordered over two sets of sites with a refined occupancy ratio of 0.826 (3):0.174 (3). In the crystal, mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif.

| S-EPMC4571414 | biostudies-literature

4-Chloro-2-((1R)-1-{[(R)-(2-chloro-phen-yl)(cyclo-pent-yl)meth-yl]amino}eth-yl)phenol.

Project description:The title compound, C(20)H(23)Cl(2)NO, was prepared by condensation of (R)-1-(2-chloro-phen-yl)-1-cyclo-pentyl-methanamine with 1-(5-chloro-2-hydroxy-phen-yl)ethanone, resulting in the formation of a new chiral center. The structural analysis confirms the absolute configuration of the title compound and the formation of the (R,R) diastereoisomer. There is an intra-molecular O-H⋯N hydrogen bond which stabilizes the conformation of the mol-ecule. The mol-ecules are linked to each other through weak C-H⋯π inter-actions.

| S-EPMC2959664 | biostudies-literature

N-{Bis[meth-yl(phen-yl)amino]phosphor-yl}-2,2,2-trichloro-acetamide.

Project description:In the asymmetric unit of the crystal structure of the title compound, C(16)H(17)Cl(3)N(3)O(2)P, there are two crystallograph-ically independent mol-ecules, which form dimers via N-H?O hydrogen bonding between the N-H group and the P=O group. In the mol-ecular structure, the phosphoryl group is anti to the carbonyl group. The two benzene rings are oriented at dihedral angles of 54.3?(2) and 49.7?(2)° in the two independent mol-ecules.

| S-EPMC2971180 | 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