Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2E)-3-(2-Bromo-phen-yl)-1-(4,4''-difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one.

ABSTRACT: In the title compound, C(28)H(19)BrF(2)O(2), the central benzene ring makes dihedral angles of 62.51?(18), 46.23?(18) and 48.19?(18)° with the bromo-substituted benzene ring and two terminal fluoro-substituted benzene rings, respectively. In the crystal, mol-ecules are linked by C-H?F hydrogen bonds into infinite chains along [110]. Weak C-H?? and ?-? inter-actions [centroid-centroid distance = 3.683?(2)?Å] also occur and short inter-molecular F?F contacts [2.833?(4)?Å] are observed.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3344456 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(2E)-3-(2-Bromo-phen-yl)-1-(4,4''-difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one.

Fun Hoong-Kun HK Chia Tze Shyang TS Samshuddin S S Samshuddin S S Narayana B B Sarojini B K BK

Acta crystallographica. Section E, Structure reports online 20120406 Pt 5

In the title compound, C(28)H(19)BrF(2)O(2), the central benzene ring makes dihedral angles of 62.51 (18), 46.23 (18) and 48.19 (18)° with the bromo-substituted benzene ring and two terminal fluoro-substituted benzene rings, respectively. In the crystal, mol-ecules are linked by C-H⋯F hydrogen bonds into infinite chains along [110]. Weak C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.683 (2) Å] also occur and short inter-molecular F⋯F contacts [2.833 (4) Å] are observed. ...[more]

PMID: 22590218

Similar Datasets

(2E)-3-(4-Bromo-phen-yl)-1-(4,4''-difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one.

Project description:In the title compound, C28H19BrF2O2, the C=C double bond is E-configured. In the crystal, C-H?O and C-H?F contacts connect mol-ecules into planes perpendicular to the c axis. The shortest centroid-centroid distance between two aromatic systems is 3.6745?(12)?Å between one of the para-fluoro-phenyl rings and its symmetry-generated equivalent.

| S-EPMC3589015 | biostudies-literature

(2E)-3-(3-Bromo-4-meth-oxy-phen-yl)-1-(4,4''-difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one.

Project description:In the title compound, C(29)H(21)BrF(2)O(3), the dihedral angles between the central anisole ring and the pendant fluoro-benzene rings are 48.86?(19) and 31.89?(18)°. The dihedral angle between the anisole ring and the 1-bromo-2-meth-oxy-benzene ring linked via the enone bridge is 82.95?(17)°. In the crystal, C-H?O hydrogen bonds link the mol-ecules into C(11) chains propagating along [010].

| S-EPMC3239135 | biostudies-literature

(2E)-1-(4,4''-Difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)-3-(2,6-difluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(28)H(18)F(4)O(2), the central benzene ring makes dihedral angles of 44.27?(6), 56.33?(5) and 77.27?(6)° with the two adjacent fluoro-benzene rings and terminal difluoro-substituted benzene ring, respectively. The dihedral angle between the fluoro-benzene rings is 87.81?(6)°. The meth-oxy and prop-2-en-1-one groups are essentially coplanar with their attached benzene rings, as indicated by their C-O-C(ar)-C(ar) [-0.06?(15)°] and C-C-C(ar)-C(ar) [4.5?(2)°] (ar = aromatic) torsion angles. In the crystal, mol-ecules are linked by C-H?F and C-H?O hydrogen bonds into sheets lying parallel to the ac plane. The crystal structure also features C-H?? inter-actions.

| S-EPMC3344658 | biostudies-literature

(2E)-1-(4,4''-Difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)-3-(2-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(28)H(19)F(3)O(2), the central benzene ring forms dihedral angles of 48.69?(6), 60.93?(6) and 42.06?(6)° with the fluoro-benzene rings. In the crystal, inter-molecular C-H?O and C-H?F hydrogen bonds link the mol-ecules, forming an undulating two-dimensional network parallel to the bc plane. C-H?? inter-actions further consolidate the crystal packing.

| S-EPMC3393293 | biostudies-literature

(2E)-1-(4,4''-Difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)-3-(4-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(28)H(19)F(3)O(2), the C=C double bond has an E configuration. In the crystal, C-H?F contacts link the mol-ecules into chains along [111]. The shortest centroid-centroid distance between two ? systems is 3.8087?(8)?Å and is apparent between the para-fluoro-phenyl group attached to the Michael system and its symmetry-generated equivalent.

| S-EPMC3247397 | biostudies-literature

(2E)-1-(4,4''-Difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)-3-[4-(methyl-sulfan-yl)phen-yl]prop-2-en-1-one.

Project description:In the title compound, C(29)H(22)F(2)O(2)S, the central benzene ring makes dihedral angles of 45.83?(7), 38.90?(7) and 55.50?(7)° with the two fluoro-substituted benzene rings and the methyl-sulfanyl-substituted benzene ring, respectively. In the crystal, C-H?O contacts connect the mol-ecules into layers lying perpendicular to the c axis. In addition, ?-? stacking inter-actions between one of the fluoro-phenyl groups [centroid-centroid distances = 3.681?(1) and 3.818?(1)?Å] are observed.

| S-EPMC3414306 | biostudies-literature

(E)-1-(4,4''-Difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(29)H(22)F(2)O(3), is a meta-terphenyl derivative featuring a Michael-system-derived substituent with an E-configured C=C function. In the crystal, C-H⋯O and C-H⋯F contacts connect the mol-ecules into planes parallel to (101). The shortest centroid-centroid distance between two aromatic systems is 3.7169 (7) Å and is apparent between the terminal benzene ring of the Michael-system-derived substituent and its symmetry-generated equivalent.

| S-EPMC3238973 | biostudies-literature

(E)-1-(4,4''-Difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)-3-(6-meth-oxy-naphthalen-2-yl)prop-2-en-1-one.

Project description:In the title compound, C(33)H(24)F(2)O(3), the central benzene ring makes dihedral angles of 44.71 (10), 47.80 (10) and 63.68 (9)° with the two fluoro-substituted benzene rings and the naphthalene ring system, respectively. In the crystal, mol-ecules are connected via inter-molecular C-H⋯F and C-H⋯O hydrogen bonds. Furthermore, the crystal structure is stabilized by weak C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.6816 (13) Å].

| S-EPMC3238976 | biostudies-literature

(E)-3-(2-Chloro-phen-yl)-1-(4,4''-difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one.

Project description:The title compound, C(28)H(19)ClF(2)O(2), is a polysubstituted terphenyl derivative bearing a Michael system in which the C=C double bond has an E conformation. In the crystal, C-H?Cl and C-H?O contacts connect the mol-ecules into layers lying perpendicular to the a axis. The shortest inter-centroid distance between symmetry-related 4-fluoro-phenyl groups is 3.7547?(16)?Å.

| S-EPMC3344640 | biostudies-literature

(2E)-3-(4-Cyano-phen-yl)-1-(4,4''-difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one.

Project description:In the title compound, C(29)H(19)F(2)NO(2), the central benzene ring forms a dihedral angle of 56.92?(12)° with the cyano-benzene ring and dihedral angles of 40.91?(12) and 44.76?(12)° with the two fluoro-benzene rings. In the crystal, C-H?O and C-H?F hydrogen bonds link the mol-ecules into sheets lying parallel to the ab plane. The crystal packing also features C-H?? inter-actions involving the central benzene ring.

| S-EPMC3379440 | 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