Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(Z)-2-(2-Chloro-3,3,3-trifluoro-prop-1-en-yl)-6-methoxy-phenyl acetate.

ABSTRACT: The crystal structure of the title compound, C(12)H(10)ClF(3)O(3), was determined in order to establish the configuration of the C=double bond. The compound was found to be the Z isomer. The crystal structure is dominated by Cl?O halogen bonds [Cl?O = 3.111?(3)?Å], as well as C-H?O and C-H?F hydrogen-bonding inter-actions, that connect neighboring mol-ecules into a three-dimensional supra-molecular network.

SUBMITTER: Zhou H

PROVIDER: S-EPMC2961540 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(Z)-2-(2-Chloro-3,3,3-trifluoro-prop-1-en-yl)-6-methoxy-phenyl acetate.

Zhou Hua H Li Zhi-Gang ZG Xu Jing-Wei JW

Acta crystallographica. Section E, Structure reports online 20080530 Pt 6

The crystal structure of the title compound, C(12)H(10)ClF(3)O(3), was determined in order to establish the configuration of the C=double bond. The compound was found to be the Z isomer. The crystal structure is dominated by Cl⋯O halogen bonds [Cl⋯O = 3.111 (3) Å], as well as C-H⋯O and C-H⋯F hydrogen-bonding inter-actions, that connect neighboring mol-ecules into a three-dimensional supra-molecular network. ...[more]

PMID: 21202673

Similar Datasets

(E)-3-(2-Chloro-3,3,3-trifluoro-prop-1-en-yl)-N-(3-methoxy-phen-yl)-2,2-dimethyl-cyclo-propane-carboxamide.

Project description:The title compound, C(16)H(17)ClF(3)NO(2), was synthesized from 3-[(E)-2-chloro-3,3,3-trifluoro-prop-1-en-yl]-2,2-dimethyl-cyclo-propane-carboxylic acid and 3-methoxy-benzenamine. The propenyl and carboxamide substituents lie on the same side of the cyclo-propane ring plane, with the two methyl substituents on either side of the plane. The benzene ring makes a dihedral angle of 76.4?(3)° with the plane of the cyclo-propane ring. The crystal structure involves intermolecular N-H?O hydrogen bonds.

| S-EPMC2915187 | biostudies-literature

(E)-3-(2-Chloro-3,3,3-trifluoro-prop-1-en-yl)-2,2-dimethyl-N-(2-naphth-yl)cyclo-propane-carboxamide.

Project description:The title compound, C(19)H(17)ClF(3)NO, was synthesized from 3-[(E)-2-chloro-3,3,3-trifluoro-prop-1-en-yl]-2,2-dimethyl-cyclopropane-carboxylic acid and 2-aminona-phthalene. There are two molecules in the asymmetric unit. The dihedral angle between the naphthalene and cyclo-propane units is 111.6?(5)°. Molecules are connected into chains by intermol-ecular N-H?O hydrogen bonds. One of the Cl atoms is disordered over two positions with occupancies 0.653?(15) and 0.347?(15).

| S-EPMC2959779 | biostudies-literature

3-[(E)-2-Chloro-3,3,3-trifluoro-prop-1-en-1-yl]-N-(2-chloro-phen-yl)-2,2-dimethyl-cyclo-propane-1-carboxamide.

Project description:In the title compound, C(15)H(14)Cl(2)F(3)NO, synthesized by the reaction of 3-[(E)-2-chloro-3,3,3-trifluoro-prop-1-en-yl]-2,2-dimethyl-cyclo-propane-carb-oxy-lic acid and 2-chloro-aniline, the aromatic ring makes a dihedral angle of 76.7?(3)° with the plane of the cyclo-propane ring. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains running along the b axis.

| S-EPMC3050387 | biostudies-literature

(E)-3-(2-Chloro-3,3,3-trifluoro-prop-1-en-yl)-2,2-dimethyl-N-p-tolyl-cyclo-propane-carboxamide.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(16)H(17)ClF(3)NO. The benzene ring in each mol-ecule makes a dihedral angle of 66.6?(3)° [116.3?(4)° in the second mol-ecule] with the plane of the cyclo-propane ring. The F atoms of the CF(3) groups are disordered equally over two positions. The amide hydrogen is linked with the amide oxygen in another mol-ecule by an inter-molecular N-H?O hydrogen bond. The packing can be described as a dimeric arrangement of mol-ecules linked through N-H?O hydrogen bonds.

| S-EPMC2960375 | biostudies-literature

(E)-3-(2-Chloro-3,3,3-trifluoro-prop-1-en-yl)-2,2-dimethyl-N,N-diphenyl-cyclo-propane-carboxamide.

Project description:The title compound, C(21)H(19)ClF(3)NO, was synthesized from 3-[(E)-2-chloro-3,3,3-trifluoro-prop-1-en-yl]-2,2-dimethyl-cyclo-propane-carboxylic acid and diphenyl-amine. The propenyl and carboxamide substituents lie on the same side of the cyclo-propane ring plane, with the two methyl substituents on either side of the plane. The phenyl rings of the carboxamide are inclined at an angle of 84.6 (3)° to one another. The F atoms are disordered over two positions; the site occupancy factors are ca 0.6 and 0.4.

| S-EPMC2914980 | biostudies-literature

Potassium trifluoro-[(Z)-3-methoxy-prop-1-en-yl]borate.

Project description:In the title salt, K(+)·C(4)H(7)BF(3)O(-), the K atom is surrounded by six anions making close contacts through seven F [K⋯F = 2.779 (1)-3.048 (1) Å] and two O [K⋯O = 2.953 (2) and 3.127 (2) Å] atoms in a trivacant fac-vIC-9 icosa-hedral coordination geometry.

| S-EPMC2959975 | biostudies-literature

(E)-2-(2-Chloro-3,3,3-trifluoro-prop-1-en-yl)-N-(2,4-dimethyl-phen-yl)-3,3-dimethyl-cyclo-propane-1-carboxamide.

Project description:The title compound, C(17)H(19)ClF(3)NO, crystallizes with three mol-ecules in the asymmetric unit. The aromatic ring makes dihedral angles of 38.69?(13), 46.68?(12) and 50.52?(11)° with the plane of the cyclo-propane ring in the three mol-ecules. The crystal packing is stabilized by inter-molecular N-H?O hydrogen bonds.

| S-EPMC2969339 | biostudies-literature

3-[(E)-2-Chloro-3,3,3-trifluoro-prop-1-en-1-yl]-N-(2-fluoro-phen-yl)-2,2-dimethyl-cyclo-propane-1-carboxamide.

Project description:The phenyl ring in the title compound, C(15)H(14)ClF(4)NO, makes a dihedral angle of 80.3?(3)° with the cyclo-propane ring. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds into chains running along the a axis.

| S-EPMC3050188 | biostudies-literature

1-{[3-(2-Chloro-3,3,3-trifluoro-prop-1-en-yl)-2,2-dimethyl-cyclo-propan-1-yl]carbon-yl}-3-(methyl-sulfon-yl)imidazolidin-2-one.

Project description:In the title mol-ecule, C(13)H(16)ClF(3)N(2)O(4)S, the imidazolidine ring is approximately planar, the largest deviation from this plane being 0.025?(3)?Å. The cyclo-propane ring forms a dihedral angle of 64.1?(2)° with the imidazolidine ring. In the crystal, C-H?O hydrogen bonds are observed.

| S-EPMC3379331 | biostudies-literature

3-(2-Chloro-3,3,3-trifluoro-prop-1-en-1-yl)-2,2-dimethyl-N-[3-(trifluoro-meth-yl)phen-yl]cyclo-propane-carboxamide.

Project description:In the title mol-ecule, C(16)H(14)ClF(6)NO, the cyclo-propane ring forms a dihedral angle of 70.82?(18)° with the benzene ring. The torsion angles about the ethyl-ene and amide bonds are -2.2?(5) (Cl-C-C-C) and 0.8?(5)° (O-C-N-C). A supra-molecular chain propagated by glide symmetry along [001] and mediated by N-H?O hydrogen bonds is observed in the crystal packing.

| S-EPMC3379330 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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