Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6,11-Dihydroxy-naphthacene-5,12-dione.

ABSTRACT: The mol-ecule of the title compound, C(18)H(10)O(4), is centrosymmetric and planar. A long phenolic O-H bond is observed [1.19 (9) Å], which is involved in an intra-molecular hydrogen bond between the phenolic and quinonoid O atoms. The mol-ecules pack in a herringbone pattern and are linked to each other via inter-molecular C-H⋯O hydrogen bonds (2.73-2.77 Å).

SUBMITTER: Tomura M

PROVIDER: S-EPMC2924183 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

12-Benzoyl-2-methyl-naphtho-[2,3-b]indolizine-6,11-dione.

Project description:In the title compound, C(24)H(15)NO(3), the fused naphthaquin-one-pyrrole unit is approximately planar, the naphthaquinone ring system making a dihedral angle of 2.91?(10)° with the pyrrole ring. The plane of the pyrrole ring makes a dihedral angle 61.64?(14)° with that of the benzene ring of the benzoyl-methyl-ene group. The crystal structure is stablized by intra-molecular C-H?O inter-actions.

| S-EPMC3120298 | biostudies-literature

3-Acetyl-5-hy-droxy-2-methyl-anthra[1,2-b]furan-6,11-dione.

Project description:The asymmetric unit of the title compound, C(19)H(12)O(5), contains two independent mol-ecules, both slightly buckled along an axis passing through the C=O bonds of the anthraquinone ring system (r.m.s. deviation of non-H atoms = 0.082 and 0.148?Å): the benzene rings are twisted to each other by 4.3?(3)°in one mol-ecule and 10.6(3)° in the other. In both mol-ecules, the hy-droxy group forms an intra-molecular O-H?O hydrogen bond. The two independent mol-ecules inter-act by ?-? stacking with a centroid-centroid distance of 3.539?(2)?Å between hy-droxy-benzene rings of adjacent mol-ecules.

| S-EPMC3089359 | biostudies-literature

1,4-Dihydroxy-quinoxaline-2,3(1H,4H)-dione.

Project description:The asymmetric unit of the title compound, C(8)H(6)N(2)O(4), contains one half-mol-ecule; a twofold rotation axis bisects the molecule. The quinoxaline ring is planar, which can be attributed to electron delocalization. In the crystal structure, inter-molecular O-H?O hydrogen bonds link the mol-ecules into R(2) (2)(10) motifs, leading to layers, which inter-act via phen-yl-phenyl inter-actions (C?C distances in the range 3.238-3.521?Å).

| S-EPMC2960817 | biostudies-other

2-(4-Methyl-phen-yl)-1H-anthraceno[1,2-d]imidazole-6,11-dione: a fluorescent chemosensor.

Project description:In the title compound, C(22)H(14)N(2)O(2), the five rings of the mol-ecule are not coplanar. There is a significant twist between the four fused rings, which have a slightly arched conformation, and the pendant aromatic ring, as seen in the dihedral angle of 13.16?(8)° between the anthraquinonic ring system and the pendant aromatic ring plane.

| S-EPMC2977743 | biostudies-literature

Synthesis, molecular docking and antibacterial evaluation of new 1,4-naphthoquinone derivatives contains carbazole-6,11-dione moiety.

Project description:A new series of new 1,4-naphthoquinone derivatives containing carbazole-6,11-dione moiety, which has not been reported yet, has been synthesized from 1,4-naphthoquinone and 4-aminophenylsulfone involving a Michael addition, benzoylation, and Pd-catalyzed coupling. This set of compounds has been evaluated for in vitro antibacterial studies against different Gram-positive and Gram-negative bacteria, and most of the synthesized compounds exhibited good antibacterial activity and the minimum inhibitory concentrations (MICs) are compared with the standard drugs used. Compound 7 exhibited good antibacterial activity among all the molecules studied with the best MIC of 2.1 ?g/mL against Bacillus subtilis. To understand the molecular interactions with targeted proteins, the molecular docking of all the synthesized compounds were carried out; between 14 molecules docked, compound 7 was the one with the best glide and E model score of -7.73 and -95.37, respectively. In all docked molecules, compound 5 exhibited least glide and E model score of -4.55 and -101.56, respectively. Figure?

| S-EPMC4076656 | biostudies-literature

12-(4-Meth-oxy-benzo-yl)-2-methyl-benzo[f]pyrido[1,2-a]indole-6,11-dione.

Project description:In the title compound, C(25)H(17)NO(4), the indolizine fused naphthaquinone unit is approximately planar [r.m.s deviation = 0.0678?Å] and makes a dihedral angle of 57.82?(5)° with the benzene ring of the meth-oxy-benzene group. The naphtho-quinone O atoms deviate, in the same sense, from the mean plane of the fused six-membered rings by 0.2001?(14) and 0.0516?(14)?Å. In the crystal there is ?-? stacking of inversion-related pairs of mol-ecules [inter-planar spacing = 3.514?(2)?Å].

| S-EPMC3470392 | biostudies-literature

Crystal structures of two 2,3-di-ethyl-naphtho-[2,3-g]quinoxaline-6,11-dione derivatives.

Project description:Two new 5,12-disubstituted 2,3-di-ethyl-naphtho-[2,3-g]quinoxaline-6,11-dione compounds were readily synthesized from the commercial dye quinizarin. For 2,3-diethyl-5,12-di-hydroxy-naphtho-[2,3-g]quinoxaline-6,11-dione, (II), C20H16N2O4, the mol-ecule displays a near planar conformation and both hy-droxy groups participate in intra-molecular O-H?O(carbon-yl) hydrogen bonds. In the crystal, ?-? ring inter-actions [minimum ring centroid separation = 3.5493?(9)?Å] form stacks of co-planar mol-ecules down the c axis, while only minor inter-molecular C-H?O inter-actions are present. In contrast, in 2,3-diethyl-5,12-bis-(piperidin-1-yl)naphtho-[2,3-g]quinoxaline-6,11-dione, (IV), C30H34N4O2, which contains two independent, but similar, mol-ecules in the asymmetric unit, the polycyclic cores have a significant twist, with dihedral angles of 29.79?(6) and 29.31?(7)° between the terminal rings and only minor inter-molecular C-H?O hydrogen-bonding inter-actions are present. Electron density associated with additional solvent mol-ecules disordered about a fourfold axis was accounted for using the SQUEEZE procedure in PLATON [Spek (2015 ?). Acta Cryst. C71, 9-18].

| S-EPMC5598832 | biostudies-other

21-(3-Carboxy-propano-yl)-11?,17-dihydroxy-pregn-4-ene-3,20-dione monohydrate.

Project description:In the title compound, C(25)H(34)O(8)·H(2)O, the two crylohexane rings adopt chair conformations. In the crystal, the organic mol-ecule and the water mol-ecule are linked by O-H?O hydrogen bonds, generating a three-dimensional network.

| S-EPMC2979527 | biostudies-literature

5,12-Dimethyl-pyrazino-[1,2-a:4,5-a']dibenzimidazole-5,12-diium dichloride dihydrate.

Project description:The title hydrated salt, C18H18N4(2+)·2Cl(-)·2H2O, sits about an inversion centre, such that the asymmetric unit contains one half-mol-ecule. In the crystal, hydrogen bonds occur between the water mol-ecules and chloride anions, and there is π-π stacking of the benzene and imidazole rings of inversion-related pairs of mol-ecules, with a centroid-centroid distance of 3.704 (17) Å.

| S-EPMC3588989 | biostudies-literature

Ethyl 9-fluoro-5,12-dioxo-5,12-dihydro-indolizino[2,3-g]quinoline-6-carboxyl-ate.

Project description:In the title mol-ecule, C(18)H(11)FN(2)O(4), the fused four- ring system is essentially planar, with an r.m.s. deviation of 0.032 Å. In the crystal, mol-ecules are connected by π-π stacking inter-actions [centroid-centroid distances = 3.5684 (9) and 3.8247 (9) Å] into chains along [100].

| S-EPMC3414993 | 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