Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

9-(Thio-phen-2-yl)-8,9-dihydro-3H-pyrazolo-[4,3-f]quinolin-7(6H)-one ethanol monosolvate.

ABSTRACT: In the title compound, C(14)H(11)N(3)OS·C(2)H(5)OH, the dihedral angle between the pyridine N-C(fused)-C(fused)-C(thio-phene) plane and the plane of the thio-phene ring is 81.9?(3)°, indicating that they are close to perpendicular. The dihedral angle between this pyridine plane and the benzene ring is 1.3?(3)°. The thio-phene ring is disordered over two coplanar orientations with an occupancy ratio of 0.692?(7):0.308?(7), while the ethanol solvent mol-ecule is also disordered over two sets of site in a 0.66?(4):0.34?(4) ratio. In the crystal, chains are formed along the b axis by N-H?O and O-H?N inter-actions with adjacent chains being connected through C-H?N and C-H?S inter-actions.

SUBMITTER: Peng J

PROVIDER: S-EPMC3435639 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

9-(Thio-phen-2-yl)-8,9-dihydro-3H-pyrazolo-[4,3-f]quinolin-7(6H)-one ethanol monosolvate.

Peng Juhua J Jia Runhong R

Acta crystallographica. Section E, Structure reports online 20120801 Pt 9

In the title compound, C(14)H(11)N(3)OS·C(2)H(5)OH, the dihedral angle between the pyridine N-C(fused)-C(fused)-C(thio-phene) plane and the plane of the thio-phene ring is 81.9 (3)°, indicating that they are close to perpendicular. The dihedral angle between this pyridine plane and the benzene ring is 1.3 (3)°. The thio-phene ring is disordered over two coplanar orientations with an occupancy ratio of 0.692 (7):0.308 (7), while the ethanol solvent mol-ecule is also disordered over two sets of si ...[more]

PMID: 22969512

Similar Datasets

4,4-Dimethyl-3,4-dihydro-pyrido[2',3':3,4]pyrazolo-[1,5-a][1,3,5]triazin-2-amine ethanol monosolvate.

Project description:In the title compound, C(10)H(12)N(6)·C(2)H(5)OH, the planarity of the heterocyclic system is slightly distorted at the triazine ring (r.m.s. deviation = 0.1191?Å), which adopts a conformation best described as inter-mediate between a flattened twisted boat and a half-boat with the tertiary Csp(3) atom at the bow. In the crystal, mol-ecules form centrosymmetric dimers connected by N?H-O and O?H-N hydrogen bonds between the amino group H atom, the ethanol solvent mol-ecule and the triazine N atom, making an R(4) (4)(12) graph-set motif. The other H atom of the amino group and the H atom on the endocyclic N atom form N?H-N hydrogen bonds with the N atoms of the pyrazole and pyridine rings, respectively, linking the mol-ecules into C(7)C(7) chains with the R(2) (2)(8) binary graph-set motif running along [010].

| S-EPMC3050164 | biostudies-literature

3H-pyrazolo[4,3-f]quinoline haspin kinase inhibitors and anticancer properties.

Project description:Histone modification, a post-translational modification of histones and involving various covalent tags, such as methyl, phosphate and acetate groups, affects gene expression and hence modulates various cellular events, including growth and proliferation. Consequently histone-modifying proteins have become targets for the development of anticancer agents. Thus far, compounds that inhibit the methylation or acetylation of histones have advanced in the clinic, but inhibitors of histone phosphorylation have lagged behind. Haspin is a kinase that phosphorylates histone H3 and is a promising anticancer target. Thus far only a handful of haspin inhibitors have been reported. Using a one-flask Doebner/Povarov reaction, we synthesized a library of compounds that potently inhibit haspin with IC50 values as low as 14 nM. Some of these compounds also inhibited the proliferation of cancer cell lines HCT116, HeLa and A375. The ease of synthesis of the new haspin inhibitors, coupled with their anticancer activities make these compounds interesting leads to develop into therapeutics.

| S-EPMC5972072 | biostudies-literature

4-Methyl-3-phenyl-2,4-dihydro-pyrazolo-[4,3-c][1,2]benzothia-zine 5,5-dioxide.

Project description:In the title mol-ecule, C(16)H(13)N(3)O(2)S, the heterocyclic thia-zine ring adopts a twist chair conformation with the S atom and an adjacent C atom displaced by 0.946 (5) and 0.405 (6) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene rings make dihedral angles of 16.61 (10) and 15.32 (10)° with the mean plane of the pyrazole ring. The mol-ecular structure is consolidated by intra-molecular C-H⋯N inter-actions and the crystal packing is stabilized by N-H⋯O and C-H⋯N hydrogen bonds. The crystal studied was an inversion twin with the refined ratio of the twin components being 0.53 (11):0.47 (11).

| S-EPMC3435645 | biostudies-literature

Ethyl N-[4-(3-methyl-4,5-dihydro-benzo[g]indazol-1-yl)phenyl-sulfon-yl]thio-carbam-ate ethanol monosolvate.

Project description:The title compound, C(21)H(20)N(3)O(3)S(2)·CH(3)CH(2)OH, comprises two independent organic mol-ecules and two ethanol solvent mol-ecules. The mol-ecules are related by pseudo-mirror symmetry. In both mol-ecules, the N-bound benzene ring is twisted out of the plane of the pyrazole ring [the dihedral angles are 51.4 (3) and 44.1 (3)°, respectively]. Similarly, the benzene ring of the 1,2-dihydro-naphthalene residue is inclined with respect to the five-membered ring [dihedral angles 18.3 (3) and 22.2 (3)°]. Overall, each mol-ecule has a flattened U shape. Dimeric aggregates mediated by O-H⋯N(pyrazole) and amide-N-H⋯O hydrogen bonds feature in the crystal packing, whereby the ethanol mol-ecules link the independent organic mol-ecules, leading to four-mol-ecule aggregates.

| S-EPMC3200955 | biostudies-literature

11-(4-Methyl-phen-yl)-8,9-dihydro-7H-benzo[f]cyclo-penta-[b]quinolin-10(11H)-one.

Project description:In the title compound, C(23)H(19)NO, the naphthalene ring system and the cyclo-pent-2-enone ring exhibit planar conformations with maximum deviations of 0.034 (1) and 0.02 (1) Å, respectively. The 1,4-dihydro-pyridine ring adopts an envelope conformation with the C atom bearing the p-tolyl ring as the flap atom. Inter-molecular N-H⋯O hydrogen bonds and C-H⋯π inter-actions stabilize the crystal packing.

| S-EPMC3435758 | biostudies-literature

7-Methyl-9-p-tolyl-4,9-dihydro-furo[3,4-b]quinolin-1(3H)-one.

Project description:In the title compound, C(19)H(17)NO(2), the dihydro-pyridine ring adopts a flattened boat conformation while the furan-one ring is almost planar (r.m.s. deviation 0.018?Å). The mol-ecules are linked into chains along the b axis by N-H?O inter-molecular hydrogen bonds. In addition, C-H?? inter-actions involving the phenyl ring of the tolyl group as ? acceptor are observed.

| S-EPMC2968025 | biostudies-literature

8-Bromo-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole-3a-carbo-nitrile.

Project description:In the title compound, C(17)H(11)BrN(2)O(2), the five-membered isoxazole ring has an envelope conformation with the C atom bearing the phenyl ring as the flap. The pyran ring has a half-chair conformation. In the chromeno ring system, the dihedral angle between the mean plane of the pyran ring and the benzene ring is 4.68 (2)°. The dihedral angle between the mean planes of the chromeno ring system and the isoxazole ring is 13.79 (15)°. The latter forms a dihedral angle of 34.10 (17)° with the phenyl ring. In the crystal, mol-ecules are linked by C-H⋯N hydrogen bonds, forming an undulating two-dimensional network parallel to the ab plane.

| S-EPMC3569831 | biostudies-literature

4-(4-Chloro-phen-yl)-7,7-dimethyl-7,8-dihydro-4H-1-benzopyran-2,5(3H,6H)-dione.

Project description:The title compound, C(17)H(17)ClO(3), has been synthesized by the reaction of p-chloro-benzaldehyde, isopropyl-idene malonate and 5,5-dimethyl-cyclo-hexane-1,3-dione with triethyl-benzyl-ammonium chloride in water as a green solvent. The six membered pyran-one ring of the hexa-hydro-coumarin system has a screw-boat conformation while the dimethyl-cyclo-hexenone system has a distorted envelope conformation. The dihedral angle between the least-squares planes of the coumarin ring system and the benzene ring is 85.64?(9)°.

| S-EPMC2980257 | biostudies-literature

tert-Butyl 3-amino-2-methyl-6,7-dihydro-2H-pyrazolo[4,3-c]pyridine-5(4H)-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(12)H(20)N(4)O(2), the dihydro-piperidine ring assumes a half-chair conformation. In the crystal, cllassical N-H?O and N-H?N inter-molecular hydrogen bonds link mol-ecules into double chains along the a axis.

| S-EPMC2979268 | biostudies-literature

1,4-Dimethyl-2-phenyl-6,7-dihydro-1H-pyrazolo-[4,3-b]pyridine-3,5(2H,4H)-dione.

Project description:The mean plane of the pyrazolone ring [maximum deviation = 0.054?(1)?Å] of the title compound, C(14)H(15)N(3)O(2), is oriented at a dihedral angle of 36.05?(7)° with respect to the phenyl ring. The methyl group is slightly disposed [distance = 0.864?(2)?Å] out of the mean plane of the pyrazolone ring to which it is attached.

| S-EPMC3201526 | biostudies-other

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