Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of [1-(3-chloro-phen-yl)-5-hy-droxy-3-methyl-1H-pyrazol-4-yl](p-tol-yl)methanone.

ABSTRACT: In the title compound C18H15ClN2O2, the dihedral angles between the central pyrazole ring and the pendant chloro-benzene and p-tolyl rings are 17.68?(10) and 51.26?(12)°, respectively. An intra-molecular O-H?O hydrogen bond is observed, which closes an S(6) ring.

SUBMITTER: Kumar B

PROVIDER: S-EPMC4420059 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of [1-(3-chloro-phen-yl)-5-hy-droxy-3-methyl-1H-pyrazol-4-yl](p-tol-yl)methanone.

Kumar Balbir B Nakum Kiran J KJ Jadeja R N RN Kant Rajni R Gupta Vivek K VK

Acta crystallographica. Section E, Crystallographic communications 20150402 Pt 5

In the title compound C18H15ClN2O2, the dihedral angles between the central pyrazole ring and the pendant chloro-benzene and p-tolyl rings are 17.68 (10) and 51.26 (12)°, respectively. An intra-molecular O-H⋯O hydrogen bond is observed, which closes an S(6) ring. ...[more]

PMID: 25995904

Similar Datasets

Crystal structure of (3,5-di-chloro-2-hy-droxy-phen-yl){1-[(naphthalen-1-yl)carbon-yl]-1H-pyrazol-4-yl}methanone.

Project description:The title compound, C21H12Cl2N2O3, is a 1,4-diaroyl pyrazole derivative and has three aromatic rings. The dihedral angles between the naphthalene ring system and the pyrazole ring, the pyrazole and phenyl rings and the naphthalene ring system and the phenyl ring are 49.44?(13), 49.87?(16) and 0.58?(11)°, respectively. The phenolic proton forms an intra-molecular O-H?O hydrogen bond with an adjacent carbonyl O atom. In the crystal, the mol-ecules are linked through stacking inter-actions between the pyrazole rings [centroid-centroid distances = 3.546?(3)] and between the naphthalene ring system and the phenyl ring [centroid-centroid distances = 3.609?(4)?Å] along the a-axis direction. The mol-ecules are further connected through C-H?O hydrogen bonds, forming inversion dimers.

| S-EPMC4257447 | biostudies-literature

(4-Hy-droxy-3,5-di-methyl-phen-yl)(phen-yl)methanone.

Project description:In the mol-ecule of the title compound, C15H14O2, the dihedral angle between the benzene and phenyl rings is 61.27?(8)°. In the crystal, O-H?O and weak C-H?O hydrogen bonds link the mol-ecules into chains extending along the c-axis direction.

| S-EPMC3884333 | biostudies-literature

(4-Fluoro-phen-yl)(4-hy-droxy-3-methyl-phen-yl)methanone.

Project description:In the title compound, C14H11FO2, the two benzene rings are not coplanar, with a dihedral angle of 57.45?(12)° between their planes. In the crystal, mol-ecules are linked by an O-H?O hydrogen bond, forming a 21 helical chain along the b axis.

| S-EPMC3914103 | biostudies-literature

(4-Fluoro-phen-yl)(2-hy-droxy-5-methyl-phen-yl)methanone.

Project description:In the title compound, C14H11FO2, the dihedral angles beteen the central C3O ketone residue and the fluoro- and hy-droxy-substituted benzene rings are 50.44?(9) and 12.63?(10)°, respectively. The planes of the benzene rings subtend a dihedral angle of 58.88?(9)° and an intra-molecular O-H?O hydrogen bond closes an S(6) ring. No directional inter-actions beyond van der Waals packing contacts were identified in the crystal structure.

| S-EPMC3998389 | 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-(4-Chloro-phen-yl)-5-hy-droxy-3-phenyl-1H-pyrazol-4-yl](thio-phen-2-yl)methanone.

Project description:In the title compound, C(20)H(13)ClN(2)O(2)S, the chloro-phenyl, phenyl and thienoyl rings are oriented at dihedral angles 17.84?(7), 53.13?(8) and 34.03?(8)°, respectively, to the central pyrazole ring. An intra-molecular O-H?O hydrogen bond occurs. In the crystal, pairs of bifurcated O-H?O hydrogen bonds link mol-ecules into inversion dimers with R(2) (2)(12) graph-set motifs.

| S-EPMC3379242 | biostudies-other

(5-Hy-droxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone monohydrate.

Project description:In the title compound, C(16)H(15)N(3)O(2)·H(2)O, the mean plane of the approximately planar pyrazole ring [maximum deviation = 0.0474?(18)?Å] makes dihedral angles of 86.32?(11) and 45.04?(10)° with the phenyl and pyridine rings, respectively. The dihedral angle between the phenyl and pyridine rings is 69.62?(11)°. In the crystal, inter-molecular O-H?O and O-H?N hydrogen bonds connect the components into chains along [010]. The crystal structure is further stabilized by ?-? stacking inter-actions with centroid-centroid distances of 3.7730?(12)?Å.

| S-EPMC3050153 | biostudies-literature

{5-Chloro-2-[(2-hy-droxy-benzyl-idene)amino]-phen-yl}(phen-yl)methanone.

Project description:The title Schiff base compound, C(20)H(14)ClNO(2), adopts an E configuration about the azomethine bond. The phenol and chloro-benzene rings form dihedral angles of 84.71?(9) and 80.70?(8)°, respectively, with the phenyl ring and are twisted by 15.32?(8)° with respect to one another. The mol-ecular conformation is stabilized by an intra-molecular O-H?N hydrogen bond, which forms an S(6) ring motif. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming columns parallel to the a axis.

| S-EPMC3239075 | biostudies-literature

Crystal structure of (4Z)-1-(3,4-di-chloro-phen-yl)-4-[hy-droxy(4-methyl-phen-yl)methyl-idene]-3-methyl-4,5-di-hydro-1H-pyrazol-5-one.

Project description:The title compound, C18H14Cl2N2O2, crystallizes with two mol-ecules, A and B, in the asymmetric unit. In mol-ecule A, the dihedral angles between the central pyrazole ring and pendant di-chloro-benzene and p-tolyl rings are 2.18?(16) and 46.78?(16)°, respectively. In mol-ecule B, the equivalent angles are 27.45?(16) and 40.45?(18)°, respectively. Each mol-ecule features an intra-molecular O-H?O hydrogen bond, which closes an S(6) ring and mol-ecule A also features a C-H?O inter-action. In the crystal, weak C-H?? interactions and aromatic ?-? stacking [shortest centroid-centroid separation = 3.707?(2)?Å] generate a three-dimensional network.

| S-EPMC4257223 | biostudies-literature

Crystal structure of 4-[(2,4-di-chloro-phen-yl)(5-hy-droxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)meth-yl]-5-methyl-2-phenyl-2,3-di-hydro-1H-pyrazol-3-one.

Project description:In the title compound C27H22Cl2N4O2, the pyrazol-5-ol ring makes a dihedral angle of 34.80?(11)° with the phenyl ring to which it is bound, while the pyrazolone ring is inclined at 34.34?(12)° to its attached phenyl ring. In the crystal, N-H?O and C-H?Cl hydrogen bonds link the mol-ecules into chains along [010]. Inter-molecular ?-? inter-actions are observed between the pyrazolone ring and the phenyl ring bound to the pyrazol-5-ol ring system [centroid-centroid separation = 3.916?(2)?Å].

| S-EPMC4647350 | 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