Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(4Z)-4-[(2E)-1-Hydr-oxy-3-(4-methoxy-phen-yl)prop-2-en-ylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

ABSTRACT: The title compound, C(20)H(18)N(2)O(4), is a chalcone derivative of pyrazole. The pyrazole ring is inclined at a dihedral angle of 19.29 (12)° to the methoxy-phenyl ring mean plane, and by 1.19 (13)° to the phenyl ring. The mol-ecular structure is stabilized by an intra-molecular O-H⋯O hydrogen bond, making an almost planar (r.m.s. deviation = 0.0243 Å) six membered ring.

SUBMITTER: Malik KI

PROVIDER: S-EPMC2972098 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of (4Z)-4-[(2E)-1-hydroxy-3-(naphthalen-2-yl)prop-2-en-1-yl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C23H18N2O2, the pyrazole ring subtends dihedral angles of 2.01?(13) and 1.55?(10)° with the pendant benzene ring and the naphthalene ring system, respectively. The mol-ecule is almost planar (r.m.s. deviation for the 27 non-H atoms = 0.025?Å) and intra-molecular O-H?O and C-H?O hydrogen bonds both close S(6) loops. In the crystal, very weak aromatic ?-? stacking inter-actions between the benzene and the pyrazole rings, with centroid-centroid distances of 3.8913?(14) and 3.9285?(15)?Å, are observed.

| S-EPMC4459333 | biostudies-literature

Crystal structure of (4Z)-4-[(2E)-3-(2-chloro-phen-yl)-1-hy-droxy-prop-2-en-1-yl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C19H15ClN2O2, the pyrazole ring is almost planar (r.m.s. deviation = 0.002?Å) and subtends dihedral angles of 5.31?(16) and 1.86?(16)° with the phenyl and chloro-benzene rings, respectively. An intra-molecular O-H?O hydrogen bond closes an S(6) ring and a short C-H?O contact is also observed. In the crystal, mol-ecules are linked by weak C-H?O inter-actions to generate (001) sheets. Weak aromatic ?-? inter-actions between the chloro-benzene and pyrazole rings, with a centroid-centroid distance of 3.7956?(17)?Å are also observed.

| S-EPMC4459312 | biostudies-literature

Crystal structure of (4Z)-4-[(2E)-3-(4-chloro-phen-yl)-1-hy-droxy-prop-2-en-1-yl-idene]-5-methyl-2-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the the asymmetric unit of the title compound, C19H15ClN2O2, there are two symmetry-independent mol-ecules, which adopt similar conformations. The largest difference is observed in the dihedral angles between the phenyl and the pyrazole fragments [17.00?(12) and 23.42?(10)°]. A strong intra-molecular O-H?O hydrogen bond with the S (6) motif is observed in both mol-ecules. Pairs of ?-? stacking inter-actions between the phenyl groups [centroid-centroid distances = 3.6627?(13) and 3.7156?(14)?Å] assemble the mol-ecules into two types of centrosymmetric dimers. Weak C-H?O inter-actions connect mol-ecules into chains along the b axis.

| S-EPMC4459345 | biostudies-literature

2-Hydr-oxy-N'-[(1E,2E)-3-phenyl-prop-2-enyl-idene]benzohydrazide.

Project description:In mol-ecule of the title compound, C(16)H(14)N(2)O(2), the two aromatic rings form a dihedral angle of 6.93?(3)° and an intramolecular N-H?O hydrogen bond occurs. In the crystal structure, inter-molecular O-H?O hydrogen bonds link the mol-ecules into zigzag chains running in the [10] direction.

| S-EPMC2959358 | biostudies-literature

(4Z)-4-[(2E)-1-Hy-droxy-3-(3-nitro-phen-yl)prop-2-en-1-yl-idene]-3-methyl-1-(4-methyl-phen-yl)-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(20)H(17)N(3)O(4), the dihedral angles between the heterocyclic ring and the toluene and nitro-benzene rings are 4.21?(15) and 11.43?(14)°, respectively. The whole mol-ecule is close to planar (r.m.s. deviation for the 27 non-H atoms = 0.171?Å). Two S(6) rings are formed due to intra-molecular C-H?O and O-H?O hydrogen bonds. In the crystal, inversion dimers linked by pairs of C-H?O bonds generate R(2) (2)(10) loops and further C-H?O bonds link the dimers along the b-axis direction. There exist ?-? inter-actions between the heterocyclic rings at a centroid-centroid distance of 3.7126?(10)?Å and between the centroids of the benzene rings at a distance of 3.8710?(16)?Å.

| S-EPMC3393312 | biostudies-other

(2E)-1-[2-Hydr-oxy-4-(2-methyl-prop-oxy)phen-yl]-3-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:The benzene rings in the title compound, C(20)H(22)O(3), form a dihedral angle of 10.39?(8)°. Overall, the mol-ecule is approximately planar with the exception of one of the terminal methyl groups; excluding this group, the r.m.s. deviation for the remaining 22 non-H atoms is 0.0968?Å. The conformation about the C=C bond is E, and an intra-molecular O-H?O hydrogen bond leads to the formation of an S(6) motif. In the crystal, linear supra-molecular chains are formed along the a axis via C-H?O contacts, and these are connected into double chains via C-H?? inter-actions.

| S-EPMC2983789 | biostudies-other

{2-Hydr-oxy-3-[4-(2-methoxy-ethyl)-phen-oxy]prop-yl}isopropyl-ammonium hemisuccinate.

Project description:Metoprolol, a widely used adrenoreceptor blocking drug, is commonly administered as the succinate or tartrate salt. The structure of metoprolol succinate, C(15)H(26)NO(3) (+)·0.5C(4)H(4)O(4) (2-), is characterized by the presence of ribbons in which cations, generated by N-protonation of the metoprolol mol-ecules, are hydrogen bonded to succinate anions. The dicarboxylic acid transfers its H atoms to two metoprolol mol-ecules; the asymmetric unit contains one cation and half an anion, the latter possessing twofold rotational symmetry. There are localized nets of O-H?O and N-H?O hydrogen bonds along a ribbon, within centrosymmetric arrangements formed by pairs of metoprolol cations and pairs of anions, each of the latter contributing with one of its carboxyl groups to the localized net. This arrangement is repeated along the ribbon by the operation of the twofold axis bis-ecting the anion, as well as by the lattice translation.

| S-EPMC2969523 | biostudies-literature

3-(1-Hydr-oxy-2-phenyl-prop-2-en-1-yl)phenol.

Project description:Two independent pseudo-enanti-omeric mol-ecules comprise the asymmetric unit in the title compound, C(15)H(14)O(2). While the central O-C-C-C residue approaches planarity [torsion angles = -15.8?(3) (mol-ecule a) and 15.4?(3)° (mol-ecule b)], the benzene rings are approximately orthogonal [the dihedral angles formed between the benzene rings are 62.89?(12) (mol-ecule a) and 80.15?(12)° (mol-ecule b)]. Two-dimensional arrays in the ab plane sustained by O-H?O hydrogen bonding are found in the crystal structure.

| S-EPMC2979021 | biostudies-literature

(4Z)-4-[(4-Methoxy-benzyl-amino)(phen-yl)methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(25)H(23)N(3)O(2), the dihedral angles formed by the pyrazolone ring with the three aromatic rings are 14.59?(7), 79.35?(5) and 87.10?(6)°. Three intra-molecular C-H?O, C-H?N and N-H?O hydrogen-bond inter-actions are present. The crystal structure is stabilized by two weak inter-molecular C-H?O and C-H?N hydrogen-bond inter-actions.

| S-EPMC2971322 | biostudies-literature

N'-(5-Bromo-2-hydr-oxy-3-methoxy-benzyl-idene)-4-hydr-oxy-3-methoxy-benzohydrazide dihydrate.

Project description:In the title compound, C(16)H(15)BrN(2)O(5)·2H(2)O, the dihedral angle between the two aromatic rings is 2.9 (2)° and an intra-molecular O-H⋯N hydrogen bond is observed. One of the water mol-ecule is disordered over two positions, with occupancies of 0.83 (3) and 0.17 (3). In the crystal structure, mol-ecules are linked into a three-dimensional network by inter-molecular O-H⋯O, O-H⋯(O,O), O-H⋯N and N-H⋯O hydrogen bonds. π-π inter-actions involving Br-substituted benzene rings, with a centroid-centroid distance of 3.552 (3) Å are also observed.

| S-EPMC2970095 | 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