Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-(4-Chloro-phen-oxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde.

ABSTRACT: In the title compound, C17H13ClN2O2, the phenyl and chloro-benzene rings are inclined to the central pyrazole ring at 40.84?(9) and 65.30?(9)°, respectively. In the crystal, pairs of C-H?? inter-actions link the mol-ecules into inversion dimers and C-H?O hydrogen bonds link these dimers into columns extended in [010]. The crystal packing exhibits short inter-molecular O?Cl contacts of 3.0913?(16)?Å.

SUBMITTER: Vinutha N

PROVIDER: S-EPMC4011310 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-(4-Chloro-phen-oxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde.

Vinutha N N Kumar S Madan SM Shobhitha S S Kalluraya B B Lokanath N K NK Revannasiddaiah D D

Acta crystallographica. Section E, Structure reports online 20140416 Pt 5

In the title compound, C17H13ClN2O2, the phenyl and chloro-benzene rings are inclined to the central pyrazole ring at 40.84 (9) and 65.30 (9)°, respectively. In the crystal, pairs of C-H⋯π inter-actions link the mol-ecules into inversion dimers and C-H⋯O hydrogen bonds link these dimers into columns extended in [010]. The crystal packing exhibits short inter-molecular O⋯Cl contacts of 3.0913 (16) Å. ...[more]

PMID: 24860367

Similar Datasets

3-Methyl-5-phen-oxy-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(17)H(14)N(2)O(2), the pyrazole ring makes dihedral angles of 73.67?(4) and 45.99?(4)°, respectively, with the adjacent phenyl and phen-oxy rings. In the crystal, there are no classical hydrogen bonds, but a weak C-H?? inter-action is observed.

| S-EPMC3201428 | biostudies-literature

1,3-Dimethyl-5-(3-methyl-phen-oxy)-1H-pyrazole-4-carbaldehyde.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(14)N(2)O(2), in which the dihedral angles between the substituted phenyl ring and the pyrazole ring are 86.5?(2) and 82.3?(3)°. The crystal packing features weak inter-molecular C-H?O inter-actions.

| S-EPMC3239131 | biostudies-literature

5-(2-Chloro-phen-oxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde oxime.

Project description:In the title mol-ecule, C(12)H(12)ClN(3)O(2), the benzene and pyrazole rings are inclined to each other at a dihedral angle of 83.3 (3)°. In the crystal, mol-ecules are linked into [010] chains via O-H⋯N hydrogen bonds with the unsubstituted pyrazole N atom acting as the acceptor.

| S-EPMC3393940 | biostudies-literature

3-(4-Meth-oxy-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:Four independent mol-ecules comprise the asymmetric unit of the title compound, C(17)H(14)N(2)O(2). The central pyrazoline ring is flanked by an N-bound benzene ring and a C-bound meth-oxy-substituted benzene ring. The greatest difference between the independent mol-ecules is found in the relative orientations of the benzene rings with the range of dihedral angles being 23.59?(6)-42.55?(6)°. In the crystal, extensive C-H?O inter-actions link mol-ecules into layers parallel to (02[Formula: see text]) and these are linked by C-H?? contacts.

| S-EPMC3247369 | biostudies-literature

1-Methyl-5-phen-oxy-3-trifluoro-methyl-1H-pyrazole-4-carbaldehyde oxime.

Project description:In the title compound, C(12)H(10)F(3)N(3)O(2), the dihedral angle between the phenyl and pyrazole rings is 96.6?(3)°. In the crystal, pairs of O-H?N hydrogen bonds link the mol-ecules, forming inversion dimers. Weak inter-molecular C-H?F hydrogen bonds are also observed.

| S-EPMC3100010 | biostudies-literature

(E)-3-Methyl-5-(4-methyl-phen-oxy)-1-phenyl-1H-pyrazole-4-carbaldehyde O-[(2-chloro-1,3-thia-zol-5-yl)meth-yl]oxime.

Project description:In the title compound, C(22)H(19)ClN(4)O(2)S, the planes of the benzene ring, the substituted phenyl ring and the thia-zole ring make dihedral angles of 18.4 (3), 88.9 (2) and 63.0 (3)°, respectively, with the pyrazole ring.

| S-EPMC3052122 | biostudies-literature

3-(3-Chloro-2-hy-droxy-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(16)H(11)ClN(2)O(2), the pyrazole ring makes dihedral angles of 11.88?(13) and 22.33?(13)° with the 3-chloro-2-hy-droxy-benzene group and phenyl rings, respectively. The phenolic hy-droxy group forms an intra-molecular O-H?N hydrogen bond with the imine N atom of the pyrazole unit. The formyl group is virtually coplanar with the pyrazole ring [dihedral angle = 4.5?(19)°] and acts as an acceptor in an intra-molecular C-H?O hydrogen bond closing seven-membered ring. In the crystal, adjacent mol-ecules are linked through C-H?O hydrogen bonds into infinite chains along the b axis.

| S-EPMC3201353 | biostudies-literature

(E)-1-Methyl-5-(3-methyl-4-chloro-phen-oxy)-3-trifluoro-meth-yl-1H-pyrazole-4-carbaldehyde O-acetyl-oxime.

Project description:In the title mol-ecule, C(15)H(13)ClF(3)N(3)O(3), the pyrazole and benzene rings form a dihedral angle of 77.6 (3)°. In the crystal, mol-ecules related by translation along the a axis are linked into chains via C-H⋯O hydrogen bonds. The crystal packing is stabilized further by weak π-π [centroid-centroid distance = 3.734 (6) Å] and dipole-dipole inter-actions [C⋯O = 3.174 (2) Å].

| S-EPMC3052068 | biostudies-literature

3-(4-Chloro-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(16)H(11)ClN(2)O, the chloro-substituted phenyl ring is disordered over two positions with refined site occupancies of 0.503?(2) and 0.497?(2). The dihedral angle between the pyrazole and phenyl rings is 7.93?(7)°. The pyrazole ring also forms dihedral angles of 24.43?(9)° and 28.67?(9)° with the disordered chloro-substituted benzene ring. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds, generating R(2) (1)(7) and R(2) (2)(10) ring motifs. ?-? inter-actions between the pyrazole and phenyl rings [centroid-centroid distance = 3.758?(1)?Å] further stabilize the crystal structure.

| S-EPMC3151838 | biostudies-other

1-Methyl-3-trifluoro-methyl-5-[(3-chloro-phen-yl)sulfanyl]-1H-pyrazole-4-carbaldehyde O-(4-chloro-benzo-yl)oxime.

Project description:In the title compound, C(19)H(12)Cl(2)F(3)N(3)O(2)S, the 3-chloro-phenyl and 4-chloro-phenyl rings form dihedral angles 89.5 (2) and 11.4 (2)°, respectively, with the pyrazole ring. In the crystal, mol-ecules related by translation along the a axis are linked into chains via C-H⋯N hydrogen bonds.

| S-EPMC3238989 | 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