Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 4,6-bis-(4-fluoro-phen-yl)-2-oxo-cyclo-hex-3-ene-1-carboxyl-ate.

ABSTRACT: The 3-cyclo-hexene units adopt envelope conformations in each of the two independent mol-ecules that comprise the asymmetric unit of the title compound, C(20)H(16)F(2)O(3). The dihedral angles between the two fluoro-phenyl rings are 79.7?(2) and 73.7?(2)° in the two mol-ecules. In one of the mol-ecules, two C-H groups of the cyclo-hexene ring are disordered over two sets of sites in a 0.818?(13):0.182?(13) ratio, the major and minor components corresponding to the two enanti-omeric forms of the mol-ecule. Weak inter-molecular C-H?O inter-actions help to stabilize the crystal structure.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2983895 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Methyl 4,6-bis-(4-fluoro-phen-yl)-2-oxo-cyclo-hex-3-ene-1-carboxyl-ate.

Fun Hoong-Kun HK Hemamalini Madhukar M Samshuddin S S Samshuddin S S Narayana B B Yathirajan H S HS

Acta crystallographica. Section E, Structure reports online 20100317 Pt 4

The 3-cyclo-hexene units adopt envelope conformations in each of the two independent mol-ecules that comprise the asymmetric unit of the title compound, C(20)H(16)F(2)O(3). The dihedral angles between the two fluoro-phenyl rings are 79.7 (2) and 73.7 (2)° in the two mol-ecules. In one of the mol-ecules, two C-H groups of the cyclo-hexene ring are disordered over two sets of sites in a 0.818 (13):0.182 (13) ratio, the major and minor components corresponding to the two enanti-omeric forms of the ...[more]

PMID: 21580687

Similar Datasets

(1RS,6SR)-Ethyl 4,6-bis-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(21)H(18)F(2)O(3), the cyclo-hexene ring has a slightly distorted sofa conformation; the two benzene rings are inclined by 76.27?(8)° and their planes make dihedral angles of 16.65?(10) and 67.53?(7)° with the approximately planar part of the cyclo-hexenone ring [maximum deviation 0.044?(2)?Å, while the sixth atom is displaced by 0.648?(3)?Å from this plane]. In the crystal, weak inter-molecular C-H?O, C-H?F and C-H?? inter-actions join mol-ecules into a three-dimensional structure.

| S-EPMC3051537 | biostudies-literature

Ethyl 4-(4-methoxy-phen-yl)-2-oxo-6-phenyl-cyclo-hex-3-ene-1-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(22)H(22)O(4), consists of two independent mol-ecules (A and B) which differ significantly in the orientations of ethyl carboxyl-ate groups. The phenyl ring in mol-ecule B is disordered over two orientations with occupancies of 0.55 (2) and 0.45 (2). The cyclo-hexenone ring of both mol-ecules adopts an envelope conformation. The dihedral angle between the two aromatic rings is 81.12 (7)° in mol-ecule A and 70.8 (3)° in mol-ecule B [57.5 (4)° in the minor disorder component]. The crystal structure is stabilized by weak intermolecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions.

| S-EPMC2960071 | biostudies-literature

Ethyl 6-(4-meth-oxy-phen-yl)-2-oxo-4-phenyl-cyclo-hex-3-ene-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(22)H(22)O(4), consists of two independent mol-ecules (A and B). The cyclo-hexene rings adopt slightly distorted sofa conformations in both mol-ecules. The dihedral angles between the benzene rings are 74.16 (13) and 71.85 (13)° in mol-ecules A and B, respectively. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into a ribbon-like structure along the b axis. Weak C-H⋯π inter-actions are also observed.

| S-EPMC3435819 | biostudies-literature

Ethyl 2-amino-4,6-bis-(4-fluoro-phen-yl)cyclo-hexa-1,3-diene-1-carboxyl-ate.

Project description:In the title compound, C(21)H(19)F(2)NO(2), the cyclo-hexa-1,3-diene ring is in a distorted envelope conformation. The dihedral angles between the mean planes of the diene moiety and the two fluoro-phenyl rings are 42.8?(2) and 75.0?(5)°. The two fluoro-phenyl rings are inclined to one another by 87.0?(3)°. In the crystal, intra-molecular N-H?O hydrogen bonds and weak N-H?O and N-H?F inter-molecular inter-actions are observed forming an infinite two-dimensional network along [011].

| S-EPMC3297311 | biostudies-literature

Ethyl 6-(4-chloro-phen-yl)-4-(4-fluoro-phen-yl)-2-oxo-cyclo-hex-3-ene-1-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C21H18ClFO3, contains two independent mol-ecules. In one mol-ecule (A), the 4-chloro-phenyl, oxo-cyclo-hex-3-ene, carboxyl-ate, and ethyl groups were refined as disordered over two sets of sites with a 0.684?(5):0.316?(5) ratio. The cyclo-hexene ring in the disordered mol-ecule is in a slightly distorted envelope conformation for the major component (with the C atom bound to the carboxylate group being the flap atom) and in a screw-boat conformation for the minor component. In the ordered mol-ecule (B), the cyclo-hexene ring is in a half-chair conformation. The dihedral angles between the mean planes of the fluoro- and chloro-substituted benzene rings are 89.9?(7) (only the major component is considered for A) and 76.4?(7)° (B). In the crystal, inversion dimers are observed along with weak C-H?O hydrogen bonds, which form chains along [100].

| S-EPMC3885083 | biostudies-other

Ethyl 4-(3-bromo-2-thien-yl)-2-oxo-6-phenyl-cyclo-hex-3-ene-1-carboxyl-ate.

Project description:The title compound, C(19)H(17)BrO(3)S, crystallizes with two mol-ecules in the asymmetric unit. The methyl group of one mol-ecule is disordered approximately equally over two positions. The dihedral angles between the thio-phene and phenyl groups are 68.5?(2) and 67.5?(2)° in the two mol-ecules.

| S-EPMC2960782 | biostudies-literature

tert-Butyl 6-methyl-2-oxo-4-[4-(trifluoro-meth-oxy)anilino]cyclo-hex-3-ene-1-carboxyl-ate.

Project description:In the title compound, C(19)H(22)F(3)NO(4), the dihedral angle between the benzene ring and the conjugated part of the enaminone ring is 42.5?(1)°. The ester substituent makes a dihedral angle of 81.3?(2)° with this latter moiety. The crystal structure is held together by strong N-H?O and weak C-H?O inter-molecular inter-actions. The enaminone ring is disordered over two orientations with relative occupancies of 0.794?(4) and 0.206?(4).

| S-EPMC3011753 | biostudies-literature

(1RS,6SR)-Ethyl 4-(2,4-dichloro-phen-yl)-6-(4-fluoro-phen-yl)-2-oxocyclo-hex-3-ene-1-carboxyl-ate.

Project description:There are two symmetry-independent mol-ecules in the asymmetric unit of the title compound, C(21)H(17)Cl(2)FO(3). Both these mol-ecules are very similar: the normal probability plots for bond lengths, angles and even for torsion angles show that the differences are of a statistical nature. A pseudocentre of symmetry is located between the symmetry-independent mol-ecules at [0.245?(1), 0.535?(19), 0.909?(1)]. The cyclo-hexene rings have slightly distorted sofa conformations in both mol-ecules and the two benzene rings are inclined by dihedral angles of 61.33?(14) and 62.85?(14)°. In the crystal, relatively short inter-molecular C-H?O inter-actions join mol-ecules into homomolecular (i.e. ?AAA? and ?BBB?) chains along the b axis. These chains are inter-connected by further heteromolecular C-H?O inter-actions.

| S-EPMC3051448 | biostudies-literature

Ethyl 6-(6-meth-oxy-2-naphth-yl)-2-oxo-4-(2-thien-yl)cyclo-hex-3-ene-1-carboxyl-ate.

Project description:The title compound, C(24)H(22)O(4)S, was prepared by reaction between (2E)-3-(6-meth-oxy-2-naphth-yl)-1-(2-thien-yl)prop-2-en-1-one and ethyl acetoacetate. In the crystal, the cyclo-hexenone ring shows a distorted half-chair conformation. The length of the double bond in the cyclohexenone ring [1.343?(4)?Å] is normal.

| S-EPMC2969391 | biostudies-literature

rac-Ethyl 3-(3-bromo-2-thien-yl)-2-oxo-6-(4-propoxyphen-yl)cyclo-hex-3-ene-1-carboxyl-ate.

Project description:The racemic title compound, C(22)H(23)BrO(4)S, crystallizes with two mol-ecules in the asymmetric unit. The dihedral angles between the thio-phene and phenyl rings are 71.64?(17) and 73.41?(17)°.

| S-EPMC2959655 | 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