Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-3-(4-Chloro-phen-yl)-3-[3-(4-chloro-phen-yl)-1H-pyrazol-1-yl]prop-2-enal.

ABSTRACT: In the title compound, C(18)H(12)Cl(2)N(2)O, the pyrazole ring is almost planar [r.m.s. deviation = 0.002?Å] while the two chloro-phenyl rings are twisted out from the plane of the pyrazole ring, making dihedral angles of 5.3?(1) and 65.34?(4)°. In the crystal, centrosymmetric R(2) (2)(24) dimers are formed about crystallographic inversion centres through a pair of C-H?Cl inter-actions. These dimers are further linked through a C-H?O hydrogen bond, forming a C(8) chain extending along the a axis. C-H?? inter-actions are also observed.

SUBMITTER: Susindran V

PROVIDER: S-EPMC2983380 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-3-(4-Chloro-phen-yl)-3-[3-(4-chloro-phen-yl)-1H-pyrazol-1-yl]prop-2-enal.

Susindran V V Athimoolam S S Bahadur S Asath SA Manikannan R R Muthusubramanian S S

Acta crystallographica. Section E, Structure reports online 20100918 Pt 10

In the title compound, C(18)H(12)Cl(2)N(2)O, the pyrazole ring is almost planar [r.m.s. deviation = 0.002 Å] while the two chloro-phenyl rings are twisted out from the plane of the pyrazole ring, making dihedral angles of 5.3 (1) and 65.34 (4)°. In the crystal, centrosymmetric R(2) (2)(24) dimers are formed about crystallographic inversion centres through a pair of C-H⋯Cl inter-actions. These dimers are further linked through a C-H⋯O hydrogen bond, forming a C(8) chain extending along the a axis ...[more]

PMID: 21587573

Similar Datasets

(E)-3-(4-Bromo-phen-yl)-3-[3-(4-bromo-phen-yl)-1H-pyrazol-1-yl]prop-2-enal.

Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(18)H(12)Br(2)N(2)O. In each mol-ecule, one of the bromo-phenyl rings lies almost in the plane of pyrazole unit [dihedral angles of 5.8 (3)° in the first mol-ecule and and 5.1 (3)° in the second] while the other ring is approximately perpendicular to it [dihedral angles of 80.3 (3) and 76.5 (3)°]. The crystal packing shows inter-molecular C-H⋯O inter-actions. The crystal studied was a racemic twin.

| S-EPMC2979980 | biostudies-literature

(E)-3-(4-Meth-oxy-phen-yl)-3-[3-(4-meth-oxy-phen-yl)-1H-pyrazol-1-yl]prop-2-enal.

Project description:In the title mol-ecule, C20H18N2O3, the pyrazole ring forms a dihedral angle of 2.2?(1)° with its meth-oxy-phenyl substituent and a dihedral angle of 67.2?(1)° with the benzene substituent on the propenal unit. In the crystal, mol-ecules are connected by weak C-H?O hydrogen bonds, forming R 2 (2)(26) and R 2 (2)(28) cyclic dimers that lie about crystallographic inversion centres. These dimers are further linked through C-H?O and C-H?N hydrogen bonds, forming C(8), C(9), C(10) and C(16) chain motifs. These primary motifs are further linked to form secondary C 2 (2)(15) chains and R 2 (2)(18) rings.

| S-EPMC3629636 | biostudies-literature

1-(4-Chloro-phen-yl)-1H-pyrazol-3-ol.

Project description:In the title compound, C(9)H(7)ClN(2)O, the dihedral angle between the aromatic ring planes is 11.0?(2)°. In the crystal, inversion dimers linked by pairs of O-H?N hydrogen bonds generate R(2) (2)(8) loops.

| S-EPMC2980223 | biostudies-literature

2-Chloro-N-[1-(4-chloro-phen-yl)-3-cyano-1H-pyrazol-5-yl]acetamide.

Project description:The title compound, C(12)H(8)Cl(2)N(4)O, was synthesized by the reaction of 5-amino-1-(4-chloro-phen-yl)-1H-pyrazole-3-carbonitrile and 2-chloro-acetyl chloride. The dihedral angle between the pyrazole and benzene rings is 30.7?(3)°. In the crystal structure, strong N-H?O hydrogen bonds link the mol-ecules into chains along [001]. C-H?N hydrogen bonds are also present.

| S-EPMC3515326 | biostudies-literature

1-(4-Chloro-phen-yl)-3-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the crystal of the title compound, C(15)H(11)ClN(2)O, the molecules are linked by C-H?O and weak C-H?? inter-actions. The chloro-phenyl and phenyl rings are twisted with respect to the central pyrazolone ring, making dihedral angles of 18.23?(8) and 8.35?(8)°, respectively. The N-N and C=O bond lengths are comparable to those reported for pyrazolone compounds.

| S-EPMC2983571 | biostudies-literature

1-[3,5-Bis(4-chloro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(17)H(14)Cl(2)N(2)O, the dihedral angles between the pyrazole ring and the mean planes of the benzene and chloro-substituted benzene rings are 75.97?(1) and 16.63?(1)° respectively. In the crystal, two weak C-H?O inter-molecular hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distances = 3.774?(4) and 3.716?(7)?Å] are observed.

| S-EPMC3007262 | biostudies-literature

1-[5-(4-Chloro-phen-yl)-3-(4-hy-droxy-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-ethanone.

Project description:In the title compound, C(17)H(15)ClN(2)O(2), the benzene rings form dihedral angles of 89.56?(5) and 5.87?(5)° with the mean plane of the pyrazoline ring (r.m.s. deviation = 0.084?Å). The dihedral angle between the two benzene rings is 87.57?(5)°. In the crystal, mol-ecules are linked by O-H?O and C-H?O hydrogen bonds into a helical chain along the c axis. Between the chains weak C-H?N and C-H?O inter-actions are present. The crystal studied was an inversion twin with a domain ratio of 0.72?(4):0.28?(4).

| S-EPMC3297879 | biostudies-literature

1-[3-(4-Chloro-phen-yl)-5-(4-meth-oxy-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(18)H(17)ClN(2)O(2), the benzene rings form dihedral angles of 6.69 (6) and 74.88 (5)° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5)° with each other. In the crystal, mol-ecules are linked via bifurcated (C,C)-H⋯O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C-H⋯π inter-actions.

| S-EPMC3343987 | biostudies-literature

(4-Chloro-phen-yl)[1-(4-methoxy-phen-yl)-3-(5-nitro-2-fur-yl)-1H-pyrazol-4-yl]methanone.

Project description:In the title compound, C(21)H(14)ClN(3)O(5), an intra-molecular C-H?O hydrogen bond generates an S(7) ring motif and the furan and pyrazole rings are almost coplanar, making a dihedral angle of 1.98?(5)°. The pyrazole ring is inclined at dihedral angles of 47.59?(4) and 7.27?(4)° to the chloro-phenyl and methoxy-phenyl groups, respectively. The nitro group is almost coplanar to its attached furan ring [dihedral angle = 2.03?(12)°]. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. The crystal structure also features short inter-molecular O?N [2.8546?(12)?Å] and Cl?O [3.0844?(9)?Å] contacts as well as aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.4367?(6)?Å].

| S-EPMC2979246 | biostudies-literature

N-[2-({[1-(4-Chloro-phen-yl)-1H-pyrazol-3-yl]-oxy}meth-yl)phen-yl]-N-meth-oxy-hydrazinecarboxamide.

Project description:In the title compound, C(18)H(18)ClN(5)O(3), the hydrazinecarboxamide N-N-C(O)-N unit is nearly planar [maximum deviation = 0.074?(2)?Å] and is inclined at a dihedral angle of 57.43?(7)° with respect to the plane of the attached benzene ring. The chloro-phenyl group makes dihedral angles of 19.71?(7) and 34.07?(6)° with the pyrazole and benzene rings, respectively. In the crystal, pairs of N-H?O hydrogen bonds link the mol-ecules into inversion dimers that are further linked into chains along the a-axis direction by N-H?N hydrogen bonds. In addition, ?-? stacking inter-actions are observed between benzene rings [centroid-centroid distance = 3.680?(1)?Å].

| S-EPMC3470263 | biostudies-literature

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