Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,2'-(1-Phenyl-1H-pyrazole-3,5-di-yl)diphenol.

ABSTRACT: The title compound, C(21)H(16)N(2)O(2), was derived from 1-(2-hydroxy-phen-yl)-3-(-methoxy-phen-yl)propane-1,3-dione. The mol-ecular structure of the title compound is stabilized by an intra-molecular O-H?N hydrogen bond. The dihedral angle between the hydroxy-phenyl ring involved in this intra-molecular hydrogen bond and the pyrazole ring is significantly smaller [10.07?(6)°] than the dihedral angle between the pyrazole and the other hydroxy-phenyl ring [36.64?(5)°]. The benzene ring makes a dihedral angle of 54.95?(3)° with the pyrazole ring. The crystal packing is stabilized by O-H?O and O-H?N hydrogen bonds.

SUBMITTER: Ikram S

PROVIDER: S-EPMC2968261 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2,2'-(1-Phenyl-1H-pyrazole-3,5-di-yl)diphenol.

Ikram Sumeera S Zia Ul Haq Muhammad M Badshah Amir A Hasan Aurangzeb A Bolte Michael M

Acta crystallographica. Section E, Structure reports online 20090123 Pt 2

The title compound, C(21)H(16)N(2)O(2), was derived from 1-(2-hydroxy-phen-yl)-3-(-methoxy-phen-yl)propane-1,3-dione. The mol-ecular structure of the title compound is stabilized by an intra-molecular O-H⋯N hydrogen bond. The dihedral angle between the hydroxy-phenyl ring involved in this intra-molecular hydrogen bond and the pyrazole ring is significantly smaller [10.07 (6)°] than the dihedral angle between the pyrazole and the other hydroxy-phenyl ring [36.64 (5)°]. The benzene ring makes a di ...[more]

PMID: 21581962

Similar Datasets

3,5-Bis(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(16)F(2)N(2), the dihedral angle between the fluoro-phenyl groups is 66.34?(8)°, and the dihedral angle between the envelope-configured pyrazole group (N/N/C/C/C) and the benzene ring is 11.50?(9)°. The dihedral angles between the benzene and the two fluoro-substituted phenyl groups are 77.7?(6) and 16.7?(5)°. Weak C-H?? interactions contribute to the stability of the crystal structure.

| S-EPMC3007318 | biostudies-literature

3,5-Bis(4-methyl-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(23)H(22)N(2), the dihedral angle between the methyl-benzene groups is 77.62 (6)°, and the dihedral angle between the envelope-shaped pyrazole ring [in which one C atom displaced by 0.109 (1) Å from the mean plane of the other four atoms] and the phenyl ring is 17.57 (7)°. The dihedral angles between the phenyl ring and the two methyl-benzene rings are 13.24 (6) and 81.02 (7)°. In the crystal, weak C-H⋯π inter-actions link the mol-ecules.

| S-EPMC3099927 | biostudies-literature

2,2'-[(4-Methyl-2-phenyl-imidazolidine-1,3-di-yl)bis-(methyl-ene)]diphenol.

Project description:The methyl-substituted imidazolidine ring of the title compound, C24H26N2O2, adopts an envelope conformation with the N atom adjacent to the methyl-ene group as the flap. The meth-yl-ethyl-ene fragment in this ring is disordered over two positions with an occupancy ratio of 0.899?(4):0.101?(4). The hy-droxy-benzyl groups are inclined at 71.57?(15) and 69.97?(19)° to the mean plane of major disorder component of the heterocyclic ring with an inter-planar angle between the two hy-droxy-benzyl groups of 66.00?(5)°. The phenyl substit-uent approaches a nearly perpendicular orientation relative to the mean plane of the imidazolidine ring, making a dihedral angle of 75.60?(12)°. This conformation is stabilized by two intra-molecular O-H?N bonds, which generate S(6) ring motifs.

| S-EPMC3793710 | biostudies-literature

2,2'-(4-Amino-4H-1,2,4-triazole-3,5-di-yl)diphenol.

Project description:The structure of the title compound, C(14)H(12)N(4)O(2), was determined as part of a project on the coordination chemistry of 1,2,4-triazole derivatives. In the crystal structure, one of the two benzene rings is almost coplanar with the five-membered triazole ring (mean deviation = 0.019?Å), whereas the second benzene ring is rotated by 51.973?(2)°. The two N-C-N-N torsion angles [170.365?(2) and -170.942?(3)°] indicate that the amido group is slightly twisted away from the triazole plane. An intra-molecular O-H?N hydrogen bond occurs. In the crystal structure, inter-molecular N-H?O and O-H?N hydrogen bonding is found.

| S-EPMC2979808 | biostudies-other

3,5-Bis(4-meth-oxy-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(23)H(22)N(2)O(2), the central pyrazole ring is nearly planar (r.m.s. deviation = 0.046 Å) and it makes a dihedral angle of 18.5 (2)° with the phenyl ring. The dihedral angles between the phenyl and the two meth-oxy-substituted phenyl rings are 26.2 (2) and 80.6 (2)°. The crystal structure is stabilized by C-H⋯π stacking inter-actions and weak π-π inter-actions [centriod-centroid distance = 3.891 (2) Å].

| S-EPMC3051598 | biostudies-literature

2,2'-[1-(2,4,6-Trichlorophenyl)-1H-1,2,4-triazole-3,5-diyl]diphenol.

Project description:The title compound, C(20)H(12)Cl(3)N(3)O(2), was synthesized by the reaction of 2-(2-hydroxy-phen-yl)benz[e][1,3]oxazin-4-one with 2,4,6-trichloro-phenyl-hydrazine in ethanol. The trichloro-phenyl ring is nearly perpendicular to the triazole plane [dihedral angle 80.56 (8)°], whereas the two hydroxy-phenyl rings are approximately coplanar with the triazole ring [dihedral angles of 2.79 (12) and 8.00 (14)°]. Intra-molecular O-H⋯N hydrogen bonding is observed between the hydroxy-phenyl and triazole rings.

| S-EPMC2960291 | biostudies-literature

Bis[?-3,5-bis-(pyridin-2-yl)-1H-pyrazole]-bis-[di-bromido-iron(III)].

Project description:The title dinuclear complex, [Fe2Br4(C13H9N4)2], which lies on an inversion center, features two approximately planar bis-(pyridin-2-yl)pyrazole (bpypz(-)) ligands [maximum deviation = 0.082?(3)?Å] and four bromide ions. Each Fe(III) ion is octa-hedrally coordinated by four N atoms of two bpypz(-) ligands and two Br ions. ?-? stacking inter-actions [centroid-centroid distances = 3.7004?(17)-4.0123?(18)?Å] are observed between pyridyl and pyrazole rings, and between pyridyl and pyridyl rings of adjacent complex mol-ecules.

| S-EPMC3884243 | biostudies-literature

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title mol-ecule, C(12)H(12)N(2)O, the five- and six-membered rings form a dihedral angle of 68.41?(16)°. The aldehyde group is nearly coplanar with the pyrazole ring [C-C-C-O torsion angle = -0.4?(5)°]. The three-dimensional architecture is sustained by weak C-H?O and C-H?? inter-actions.

| S-EPMC3344012 | biostudies-literature

1-Benzyl-2-phenyl-1H-benzimidazole-4,4'-(cyclo-hexane-1,1-di-yl)diphenol (1/1).

Project description:The asymmetric unit of the title co-crystal, C(20)H(16)N(2)·C(18)H(20)O(2), contains one mol-ecule of 4,4'-(cyclo-hexane-1,1-di-yl)diphenol (in which the cyclo-hexane ring adopts a chair conformation) and one mol-ecule of 1-benzyl-2-phenyl-1H-benzimidazole, which are paired through an O-H?N hydrogen bond. These pairs are further linked by inter-molecular O-H?O hydrogen bonds into chains along [010]. Weak inter-molecular C-H?O and C-H?? inter-actions further consolidate the crystal packing. The dihedral angles between the pendant phenyl rings and the benzimidazole ring are 86.9?(2) and 43.1?(2)°.

| S-EPMC3152116 | biostudies-literature

5-(3,5-Di-fluoro-phen-yl)-1-(4-fluoro-phen-yl)-3-tri-fluoro-methyl-1H-pyrazole.

Project description:In the title compound, C16H8F6N2, the dihedral angle between the pyrazole and di-fluoro-benzene rings is 50.30?(13)°, while those between the pyrazole and fluoro-benzene rings and between the di-fluoro-benzene and fluoro-benzene rings are 38.56?(13) and 53.50?(11)°, respectively. Aromatic ?-? stacking inter-actions between adjacent di-fluoro-benzene rings [centroid-centroid separation = 3.6082?(11)?Å] link the mol-ecules into dimers parallel to [21-2].

| S-EPMC3914069 | 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