Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Ahmad R

PROVIDER: S-EPMC3089359 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Ahmad Rohaya R Jeinie Mohamad Faiz MF Ismail Nor Hadiani NH Hazni Hazrina H Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20110416 Pt 5

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 π-π stacking with a ce ...[more]

PMID: 21754452

Similar Datasets

4-[(Hy-droxy)(4-methyl-phen-yl)methyl-idene]isochroman-1,3-dione.

Project description:In the title compound, C(17)H(12)O(4), the six-membered heterocyclic ring adopts a distorted screw-boat conformation. The mol-ecular structure exhibits an S(6) ring motif, owing to an intra-molecular O-H?O hydrogen bond. In the crystal, weak C-H?O contacts generate an infinite chain along the c axis. There are also ?-? stacking inter-actions between neighbouring isochromanedione benzene rings, with a centroid-centroid distance of 3.755?(1)?Å, and C-O?? inter-actions with an O?centroid distance of 3.964?(2)?Å.

| S-EPMC3254283 | biostudies-literature

Crystal structures of 1-hy-droxy-4-prop-yloxy-9,10-anthra-quinone and its acetyl derivative.

Project description:1-Hy-droxy-4-prop-yloxy-9,10-anthra-quinone, C17H14O4, (I), and its acetyl derivative, 4-acet-yloxy-4-prop-yloxy-9,10-anthra-quinone, C19H16O5, (II), were synthesized from the commercially available dye quinizarin. In both compounds, the anthra-quinone frameworks are close to planarity. There is a large difference in the conformation of the prop-yloxy group; the mol-ecule of (I) adopts a gauche conformation [O-C-C-C = -64.4 (2)°], although the mol-ecule of (II) takes a trans-planar conformation (zigzag) [O-C-C-C = 176.1 (3)°]. In the mol-ecule of (I), there is an intra-molecular O-H⋯O hydrogen bond. In both crystals, the mol-ecules are linked by C-H ⋯O hydrogen bonds. A difference in the mol-ecular arrangements of (I) and (II) is found along the stacking directions.

| S-EPMC5730237 | biostudies-literature

12-Acetyl-6-hy-droxy-3,3,9,9-tetra-methyl-furo[3,4-b]pyrano[3,2-h]xanthene-7,11(3H,9H)-dione.

Project description:The title compound, Artonol B, C(24)H(20)O(7), isolated from the stem bark of Artocarpus kemando, consists of four six-membered rings and one five-membered ring. The tricyclic xanthone ring system is almost planar [maximum deviation 0.115?(5)?Å], whereas the pyran-oid ring is in a distorted boat conformation·The furan ring is almost coplanar with the fused aromatic ring, making a dihedral angle of 3.76?(9)°. The phenol ring serves as a intra-molecular hydrogen-bond donor to the adjacent carbonyl group and also acts as an inter-molecular hydrogen-bond acceptor for the methyl groups of adjacent mol-ecules, forming a three-dimensional network in the crystal.

| S-EPMC3011782 | biostudies-literature

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

1,2-Bis(2-hy-droxy-5-methyl-benzyl-idene)hydrazine.

Project description:The mol-ecular structure of the title compound, C16H16N2O2, is stabilized by intra-molecular O-H?N hydrogen bonds with S(6) graph-set motifs, so that the mol-ecule is almost planar, with a C=N-N=C torsion angle of -179.7?(2)° and a dihedral angle of 1.82?(12)° between the aromatic rings. In the crystal, weak C-H?? inter-actions lead to the formation of a three-dimensional network.

| S-EPMC3884483 | 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

4-[(4-Chloro-phen-yl)(hy-droxy)methyl-idene]isochromane-1,3-dione.

Project description:In the title compound, C(16)H(9)ClO(4), the six-membered heterocyclic ring adopts a screw-boat conformation. The benzene rings are oriented to each other at a dihedral angle of 59.26 (9)°. The mol-ecular structure exhibits a ring motif, viz. S(6), owing to an intra-molecular O-H⋯O hydrogen bond. The presence of C-H⋯O contacts generates an infinite chain along [001]. Also present are π-π stacking inter-actions between neighbouring isochromanedione benzene rings [centroid-centroid distance = 3.746 (1) Å], and C-O⋯π inter-actions [O⋯centroid = 3.934 (2) Å].

| S-EPMC3238994 | biostudies-literature

Methyl 5-hy-droxy-3-phenyl-1,2-oxazolidine-5-carboxyl-ate.

Project description:In the title compound, C(11)H(13)NO(4), the isoxazolidine ring has an envelope conformation with the O atom as the flap. In the crystal, mol-ecules are liked via N-H?O and bifurcated O-H?(O,N) hydrogen bonds forming chains propagating along [010]. There are also C-H?O inter-actions present.

| S-EPMC3344639 | biostudies-literature

3-Hy-droxy-methyl-1-(4-meth-oxy-phen-yl)imidazolidine-2,4-dione.

Project description:In the title mol-ecule, C(11)H(12)N(2)O(4), the dihedral angle between the benzene ring and imidazolidine ring is 7.1?(5)°. In the crystal structure, the hy-droxy groups are involved in the formation of inter-molecular O-H?O hydrogen bonds, which link the mol-ecules related by translation into C(2) chains along the b axis.

| S-EPMC3007295 | biostudies-literature

2-[Hy-droxy(4-meth-oxy-phen-yl)methyl-idene]indane-1,3-dione.

Project description:In the title compound, C(17)H(12)O(4), there is an intra-molecular O-H?O hydrogen bond. The dihedral angle between the indane ring system [maximun deviation = 0.023?(2)?Å] and the benzene ring is 37.42?(9)°.

| S-EPMC3379464 | 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