Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Acetonyl-2-hydroxy-indan-1,3-dione.

ABSTRACT: In the title compound, C(12)H(10)O(4), the five-membered ring adopts an envelope conformation, with the Csp(3) atom at the flap [deviation = 0.145?(2)?Å]. In the crystal structure, mol-ecules are linked by inter-molecular O-H?O and C-H?O hydrogen bonds, forming a three-dimensional network.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2969680 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Acetonyl-2-hydroxy-indan-1,3-dione.

Fun Hoong-Kun HK Quah Ching Kheng CK Parveen Mehtab M Ghalib Raza Murad RM Mehdi Sayed Hasan SH

Acta crystallographica. Section E, Structure reports online 20090507 Pt 6

In the title compound, C(12)H(10)O(4), the five-membered ring adopts an envelope conformation, with the Csp(3) atom at the flap [deviation = 0.145 (2) Å]. In the crystal structure, mol-ecules are linked by inter-molecular O-H⋯O and C-H⋯O hydrogen bonds, forming a three-dimensional network. ...[more]

PMID: 21583078

Similar Datasets

2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl-idene]indan-1,3-dione.

Project description:In the title compound, C(21)H(16)N(2)O(2), the five-membered heterocyclic ring makes a dihedral angle of 47.06?(6)° with the attached benzene ring, whereas the indan-1,3-dione ring system and the benzene ring are oriented at a dihedral angle of 21.92?(7)°. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(22) loops. Aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.8325?(12)-3.8600?(12)?Å] also occur.

| S-EPMC3239055 | biostudies-literature

2-Hy-droxy-2-(3-oxobutan-2-yl)indan-1,3-dione.

Project description:In the indane ring system of the title mol-ecule, C(13)H(12)O(4), the hy-droxy-bearing C atom is 0.134?(1)?Å out of the plane of the remaining essentially planar atoms (r.m.s. deviation = 0.010?Å). In the crystal, mol-ecules are linked into chains along the b axis by inter-molecular O-H?O hydrogen bonds. Additional stabilization is provided by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3152143 | biostudies-other

5,6-Dichloro-2-(2-hydroxy-phen-yl)-iso-indoline-1,3-dione.

Project description:In the mol-ecule of the title compound, C(14)H(7)Cl(2)NO(3), the phthalimide ring system is virtually planar, with a dihedral angle between the fused five- and six-membered rings of 4.02?(3)°. In the crystal structure, inter-molecular C-H?O and O-H?O hydrogen bonds and C-Cl?O close contacts [Cl?O = 3.0123?(13)?Å and C-Cl?O = 171.14?(7)°] link the mol-ecules, generating R(2) (2)(16), R(4) (2)(19) and R(4) (4)(22) ring motifs by C(6) chains to form a three-dimensional network. A weak ?-? inter-action between the six-membered rings of the phthalimide ring systems further stabilizes the structure, with a centroid-centroid distance of 3.666?(3)?Å and an interplanar separation of 3.568?Å.

| S-EPMC2961102 | biostudies-literature

2-(4,5,6,7,8,9-Hexahydro-6a-aza-phenyl-en-2-ylmethyl-ene)indan-1,3-dione.

Project description:The title compound, C(22)H(19)NO(2), has potential for use as a new nonlinear optical material. Mol-ecules are almost planar. One C atom of the heterocyclic ring system is disordered over two positions; the site occupancy factors are 0.6 and 0.4.

| S-EPMC2961890 | biostudies-other

rac-2-(2-Amino-4-oxo-4,5-dihydro-1,3-thia-zol-5-yl)-2-hydroxy-indane-1,3-dione.

Project description:In the crystal of the title compound, C(12)H(8)N(2)O(4)S, mol-ecules are linked into chains by a series of inter-molecular O-H?O, N-H?O and N-H?N hydrogen bonds. The ninhydrin and amino-thia-zolidine units make a dihedral angle of 66.41?(3)°. The crystal structure indicates the presence of equimolar R and S enanti-omers in the crystal lattice, due to the presence of a chiral centre in the title compound.

| S-EPMC2977222 | biostudies-literature

2-Bromo-1,3-diphenyl-propan-1,3-dione.

Project description:The title compound, C(15)H(11)BrO(2), exists as a diketone in which the two benzoyl groups are nearly perpendicular to each other [dihedral angles = 79.9 (1) and 87.4 (1)° in the two independent mol-ecules].

| S-EPMC2959886 | biostudies-literature

(±)-4,12,15,18,26-Penta-hydroxy-13,17-dioxahepta-cyclo-[14.10.0.0.0.0.0.0]hexa-cosa-1,3(14),6(11),7,9,15,19,21,23-nona-ene-5,25-dione monohydrate.

Project description:The title compound, C(24)H(14)O(9)·H(2)O, displays a cup-shaped form. The water mol-ecule is disordered over two set of sites with an occupancy ratio of 0.78:0.22. The mol-ecule of the compound has four stereocenters and corresponds to the SSRR/RRSS diastereoisomer. In the mol-ecule, the maximum dihedral angle between the planar benzene rings is 80.40 (4)°. The H atoms of the hy-droxy groups are engaged in hydrogen bonding, forming infinite chains parallel to the a axis. These chains are inter-linked through water mol-ecules, resulting in the formation of a two-dimensional network parallel to the (001) plane. Futhermore C-H⋯O, C-H⋯π and slipped π-π inter-actions result in the formation of a three-dimensional network.

| S-EPMC3099947 | biostudies-literature

Discovery of novel West Nile Virus protease inhibitor based on isobenzonafuranone and triazolic derivatives of eugenol and indan-1,3-dione scaffolds.

Project description:The West Nile Virus (WNV) NS2B-NS3 protease is an attractive target for the development of therapeutics against this arboviral pathogen. In the present investigation, the screening of a small library of fifty-eight synthetic compounds against the NS2-NB3 protease of WNV is described. The following groups of compounds were evaluated: 3-(2-aryl-2-oxoethyl)isobenzofuran-1(3H)-ones; eugenol derivatives bearing 1,2,3-triazolic functionalities; and indan-1,3-diones with 1,2,3-triazolic functionalities. The most promising of these was a eugenol derivative, namely 4-(3-(4-allyl-2-methoxyphenoxy)-propyl)-1-(2-bromobenzyl)-1H-1,2,3-triazole (35), which inhibited the protease with IC50 of 6.86 μmol L-1. Enzyme kinetic assays showed that this derivative of eugenol presents competitive inhibition behaviour. Molecular docking calculations predicted a recognition pattern involving the residues His51 and Ser135, which are members of the catalytic triad of the WNV NS2B-NS3 protease.

| S-EPMC6762200 | biostudies-other

An Efficient Synthesis of Bis-indolylindane-1,3-diones, Indan-1,3-diones, and Indene-1,3(2H)-denies Using [Hbim]BF 4 Ionic Medium.

Project description:We prepared a brand new molecule in one step for the synthesis of bis-indolylindane-1,3-dione and indan-1,3-diones from the reaction of ninhydrin and 3 substituted/unsubstituted indoles using [Hbim]BF4 ionic liquid in excellent yields. The method was also used for the synthesis of novel indene-1,3(2H)-denies derivatives.

| S-EPMC3876826 | biostudies-literature

2-(1,3-Dithian-2-yl-idene)-1-phenyl-butane-1,3-dione.

Project description:The title compound, C(13)H(12)O(2)S(2), belonging to the group of dioxoketene cyclic S,S-acetals, was prepared from the corresponding dione in high yield. In the structure, the C=O and C=C bonds are not coplanar, with O=C-C=C torsion angles of -36.8 (4) and -21.0 (4)°. The dithian ring has a twisted conformation.

| S-EPMC2960360 | 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