Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Rac-5-Acetyl-6-hy-droxy-3,6-dimethyl-4-phenyl-2H-4,5,6,7-tetra-hydro-indazol-1-ium chloride.

ABSTRACT: The structure of the title compound, C(17)H(21)N(2)O(2) (+)·Cl(-), is of inter-est with respect to its biological activity. The title compound comprises an organic cation and a chloride anion in the asymmetric unit. The positive charge is localized in a pyrazole moiety forming a pyrazolium cation. The structure displays inter-molecular O-H?Cl and N-H?Cl hydrogen bonding.

SUBMITTER: Maharramov AM

PROVIDER: S-EPMC3006733 | biostudies-literature | 2010

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

rac-5-Acetyl-6-hy-droxy-3,6-dimethyl-4-phenyl-2H-4,5,6,7-tetra-hydro-indazol-1-ium chloride.

Maharramov Abel M AM Ismiyev Arif I AI Rashidov Bahruz A BA Askerov Rizvan K RK Khrustalev Victor N VN

Acta crystallographica. Section E, Structure reports online 20100626 Pt 7

The structure of the title compound, C(17)H(21)N(2)O(2) (+)·Cl(-), is of inter-est with respect to its biological activity. The title compound comprises an organic cation and a chloride anion in the asymmetric unit. The positive charge is localized in a pyrazole moiety forming a pyrazolium cation. The structure displays inter-molecular O-H⋯Cl and N-H⋯Cl hydrogen bonding. ...[more]

PMID: 21588046

Similar Datasets

rac-5-Acetyl-6-hy-droxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetra-hydro-2H-indazole.

Project description:The title compound, C(17)H(20)N(2)O(2), is chiral but crystallizes in a centrosymmetric space group as a racemate, the relative configuration at the stereogenic centres being 2S*,3R*,4S*. The cyclo-hexane ring adopts a half-chair conformation while the pyrazole ring has an envelope conformation. The crystal packing displays inter-molecular O-H?N and N-H?O hydrogen bonding.

| S-EPMC3089358 | biostudies-literature

rac-1-[6-Hy-droxy-4-(4-meth-oxy-phen-yl)-3,6-dimethyl-4,5,6,7-tetra-hydro-2H-indazol-5-yl]ethanone.

Project description:The title compound, C(18)H(22)N(2)O(3), represents a (4S,5R,6S)-stereoisomer, crystallizing as a racemate in a centrosymmetric space group. The six-membered aliphatic ring adopts a half-chair conformation, with the hy-droxy- and acetyl-substituted C atoms deviating by 0.458?(2) and -0.366?(2)?Å, respectively, from the plane defined by other four ring atoms. The pyrazole ring is essentially planar [r.m.s deviation = 0.004?(2)?Å]. In the crystal, the mol-ecules are linked into chains along the b axis by N-H?N hydrogen bonds. The chains are linked by O-H?N hydrogen bonds into layers parallel to the bc plane.

| S-EPMC3569776 | biostudies-literature

rac-1-(6-Hy-droxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetra-hydro-2,1-benzoxazol-5-yl)ethanone.

Project description:The structure of the title compound, C(17)H(19)NO(3), is of inter-est with respect to anti-bacterial properties, anti-biotic properties and biological activity. The structure displays inter-molecular O-H?N hydrogen bonding.

| S-EPMC3009140 | biostudies-other

3-(5-Chloro-naphthalene-1-sulfonamido)-2-(2-hy-droxy-eth-yl)-4,5,6,7-tetra-hydro-2H-pyrazolo-[4,3-c]pyridin-5-ium chloride.

Project description:In the cation of the title compound, C(18)H(20)ClN(4)O(3)S(+)·Cl(-), the tetra-hydro-pyridinium ring assumes a half-chair conformation. The dihedral angle between the pyrazole ring and the naphthalene ring system is 75.19?(6)°. In the crystal, ions are linked into a three-dimensional network by N-H?O, N-H?Cl and O-H?Cl hydrogen bonds and weak ?-? stacking inter-actions with centroid-centroid distances of 3.608?(2)?Å.

| S-EPMC3089121 | biostudies-literature

9-(3-Bromo-5-chloro-2-hy-droxy-phen-yl)-10-(2-hy-droxy-eth-yl)-3,6-diphenyl-3,4,9,10-tetra-hydro-acridine-1,8(2H,5H)-dione.

Project description:In the title compound, C33H27BrClNO4, the di-hydro-pyridine ring adopts a flattened boat conformation. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond, with an S(8) ring motif. In the crystal, O-H?O, C-H?O and C-H?Cl hydrogen bonds, and C-H?? inter-actions link the mol-ecules, forming a three-dimensional network. In the acridinedione ring system, the two ring C atoms at the 2- and 3-positions, and the C atom at the 6-position and the atoms of the phenyl ring attached to the C atom at the 6-position are disordered over two sets of sites with occupancy ratios of 0.783?(5):0.217?(5) and 0.526?(18):0.474?(18), respectively.

| S-EPMC4051074 | biostudies-literature

4-Hy-droxy-3-[(4-hy-droxy-6-methyl-2-oxo-3,6-dihydro-2H-pyran-3-yl)(3-thien-yl)meth-yl]-6-methyl-3,6-dihydro-2H-pyran-2-one.

Project description:The asymmetric unit of the title compound, C(17)H(14)O(6)S, contains four crystallographically independent mol-ecules in which the pyran-one units are essentially planar, with maximum deviations of 0.016?(2), 0.019?(2), 0.025?(2), 0.014?(2), 0.020?(2), 0.010?(2), 0.003?(2) and 0.012?(2)?Å. One of the thio-phene rings is disordered over two positions, with an occupancy ratio of 0.739?(4):0.261?(4). The dihedral angles between the two pyran-one rings in the independent mol-ecules are 59.42?(8), 48.67?(8), 60.62?(9) and 51.60?(8)°. In the crystal, mol-ecules are linked through inter-molecular O-H?O and C-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3051638 | biostudies-literature

3-Acetyl-4-hy-droxy-6,7-dimethyl-2H-chromen-2-one.

Project description:In the title coumarin derivative, C(13)H(12)O(4), the 2H-chromene ring system is essentially planar [maximum deviation = 0.047?(1)?Å]. An intra-molecular hydrogen bond is observed between the hy-droxy and the ketonic O atoms. In the crystal, pairs of inter-molecular C-H?O hydrogen bonds link inversion-related mol-ecules into dimers. Additional inter-molecular C-H?O hydrogen bonds further inter-connect these dimers into two-dimensional arrays incorporating R(2) (2)(9) ring motifs.

| S-EPMC3011552 | biostudies-literature

Poly[(?(3)-rac-5-eth-oxy-carbonyl-6-hy-droxy-6-methyl-4-phenyl-4,5,6,7-tetra-hydro-benzo[c]isoxazol-3-olato)potassium].

Project description:The title compound, [K(C(17)H(18)NO(5))](n), reveals the relative configuration (4R*,5S*,6R*) whereas its crystals are racemic. The cyclo-hexane ring adopts a half-chair conformation and the isoxazole ring has an envelope conformation. The ethyl fragment of the eth-oxy-carbonyl group at position 5 is disordered in a 0.547?(7):0.453?(7) ratio. The K(+) ion is surrounded by five O atoms from three ligands at distances ranging from 2.606?(2) to 3.028?(2)?Å, generating a three-dimensional network. The crystal packing displays inter-molecular O-H?N and O-H?O hydrogen bonds in which the hy-droxy group acts as a double proton donor.

| S-EPMC3120487 | biostudies-literature

Ethyl 3,6-dihy-droxy-6-methyl-4-phenyl-4,5,6,7-tetra-hydro-1H-indazole-5-carboxyl-ate monohydrate.

Project description:In the title compound, C(17)H(20)N(2)O(4)·H(2)O, the cyclo-hexene ring adopts a half-chair conformation while the indazole ring is essentially planar [maximum deviation = 0.0192?(12)?Å]. In the crystal, pairs of inter-molecular O-H?N hydrogen bonds link the mol-ecules into dimers lying about inversion centers and intra-molecular O-H?O hydrogen bonds result in six-membered rings. The dimers are further connected by N-H?O and O-H?O hydrogen bonds.

| S-EPMC3051703 | biostudies-literature

rac-Ethyl 2-hy-droxy-2,7,7-trimethyl-4-(4-nitro-phen-yl)-5-oxo-3,4,5,6,7,8-hexa-hydro-2H-chromene-3-carboxyl-ate.

Project description:The title mol-ecule, C21H25NO7, has four stereogenic centres and crystallized as a racemate. It consists of enanti-omeric pairs with the relative configuration rac-(1R*,2S*,3R*). The cyclo-hexenone ring adopts an envelope conformation; the dimethyl-substituted C atom lies 0.640?(1)?Å out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.016?Å). The oxacyclo-hexene ring adopts a half-chair conformation, the hy-droxy- and carboxyl-substituted C atoms lying -0.336?(1) and 0.419?(1)?Å, respectively, out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.002?Å). In the crystal, O-H?O hydrogen bonds link the mol-ecules into a chain along the c-axis direction.

| S-EPMC3588292 | 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