Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,3'-Oxybi[isobenzofuran-1(3H)-one].

ABSTRACT: The title compound, C(16)H(10)O(5), consists of two isobenzofuran-1(3H)-one moieties which are linked by a bridging O atom. The two halves of the mol-ecule display approximate non-crystallographic mirror symmetry. The dihedral angle between the two isobenzofuran-1(3H)-one ring systems is 53.18?(6)?Å. Two chiral carbon centres are observed in the compound, but their absolute configurations could not be determined. In the crystal structure, inter-molecular C-H?O hydrogen bonds link mol-ecules into zigzag chains along c. Additional C-H?O inter-actions connect adjacent chains.

SUBMITTER: Li W

PROVIDER: S-EPMC2970164 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,3'-Oxybi[isobenzofuran-1(3H)-one].

Li Wenkuan W Yin Handong H Wen Liyuan L Li Kang K Fan Weidong W

Acta crystallographica. Section E, Structure reports online 20090930 Pt 10

The title compound, C(16)H(10)O(5), consists of two isobenzofuran-1(3H)-one moieties which are linked by a bridging O atom. The two halves of the mol-ecule display approximate non-crystallographic mirror symmetry. The dihedral angle between the two isobenzofuran-1(3H)-one ring systems is 53.18 (6) Å. Two chiral carbon centres are observed in the compound, but their absolute configurations could not be determined. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link mol-ecules into ...[more]

PMID: 21578014

Similar Datasets

(3Z,3'Z)-3,3'-(Ethane-1,2-diyl-idene)-bis[isobenzofuran-1(3H)-one].

Project description:The title compound, C(18)H(10)O(4), has been isolated as an impurity in commercially available 6,11-dihydr-oxy-5,12-naphth-acenedione. The title compound exhibits yellow fluorescence in the solid state. The mol-ecule has crystallographic inversion symmetry and is planar, with an r.m.s. deviation of 0.031?(1)?Å. The crystal structure is stabilized by C-H?O hydrogen bonds and ?-? stacking inter-actions between 3-methyl-eneisobenzofuran-1(3H)-one units [inter-planar distance 3.43?(1)?Å].

| S-EPMC2970070 | biostudies-literature

3-(2-Chloro-anilino)isobenzofuran-1(3H)-one.

Project description:In the mol-ecule of the title compound, C(14)H(10)ClNO(2), the essentially planar phthalide group is oriented at a dihedral angle of 59.43 (4)° with respect to the substituted aromatic ring. In the crystal structure, inter-molecular C-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules, generating R(4) (4)(21) ring motifs to form a three-dimensional network.

| S-EPMC2960952 | biostudies-literature

5,7-Dimethoxy-isobenzofuran-1(3H)-one.

Project description:The asymmetric unit of the title compound, C(10)H(10)O(4), which has been isolated from rhizoma Polygonum Cuspidatum, a Chinese folk medicine, contains two crystallographically independent mol-ecules. The mol-ecules are essentially planar, with a maximum deviation of 0.061?(2)?Å from the best planes. The crystal packing is stabilized by weak inter-molecular C-H?O hydrogen-bonding inter-actions, with a stacking direction of the mol-ecules parallel to [101].

| S-EPMC2969903 | biostudies-other

3-(4-Methyl-piperazin-1-yl)isobenzofuran-1(3H)-one.

Project description:In the mol-ecule of the title compound, C(13)H(16)N(2)O(2), the phthalide ring system is virtually planar, with a dihedral angle between the fused five- and six-membered rings of 1.17?(4)°. The methyl-piperazine ring adopts a chair conformation. In the crystal structure, inter-molecular C-H?O and C-H?N hydrogen bonds link the mol-ecules, generating edge-fused R(3) (3)(17) ring motifs, to form a three-dimensional network.

| S-EPMC2961237 | biostudies-literature

3-(1,3-Benzodioxol-5-yl)-3H-benzo[f]isobenzofuran-1-one.

Project description:In the title compound, C(19)H(12)O(4), the dioxole ring adopts a flattened envelope conformation with the methyl-ene C at the flap [deviation = 0.104 (2) Å]. The benzene ring of the benzodioxole ring system makes a dihedral angle of 76.45 (5)° with the planar [maximum deviation = 0.016 (1) Å] 3H-benzo[f]isobenzofuran-1-one ring system. In the crystal structure, the mol-ecules are linked into C(5) chains running along the b axis by inter-molecular C-H⋯O hydrogen bonds. In addition, C-H⋯π inter-actions are observed.

| S-EPMC2983915 | biostudies-literature

3,3-Dimethyl-2-benzofuran-1(3H)-one.

Project description:In the title compound, C(10)H(10)O(2), all the non-H atoms except the methyl C atoms lie on a crystallographic mirror plane. In the crystal, C-H?O hydrogen bonds link the mol-ecules into zigzag chains running parallel to [100]. Weak ?-? stacking inter-actions between the benzene rings [centroid-centroid distance = 3.9817?(5)?Å] link the chains in the [010] direction.

| S-EPMC3254460 | biostudies-literature

3,3-Dichloro-1-ethyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

Project description:In the title compound, C(10)H(9)Cl(2)NO(3)S, the S atom, which is a component atom of a heterocyclic ring, shows tetra-hedral coordination. The heterocyclic ring is not planar.

| S-EPMC2968373 | biostudies-literature

Bruceolline D: 3,3-dimethyl-1H,4H-cyclo-penta-[b]indol-2(3H)-one.

Project description:The title compound, C13H13NO, crystallizes with four independent mol-ecules in the asymmetric unit. The 12-membered penta-[b]indole rings are essentially planar, with maximum deviations ranging from 0.034?(4) to 0.036?(4)?Å in the four unique mol-ecules. In the crystal, weak C-H?O inter-actions are observed, which link the mol-ecules into chains along [010].

| S-EPMC3772476 | biostudies-literature

6-Bromo-3,3-dichloro-1-methyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

Project description:The monomeric title compound, C(9)H(6)BrCl(2)NO(3)S, has an envelope-shaped thia-zine ring with the S atom 0.879?(9)?Å out of the mean square plane of the envelope. The ?-? distances between the centroids of the heterocyclic rings are 4.191?(5) and 4.110?(5)?Å. The closest intermolecular inter-actions between the O atoms of the carbonyl and sulfonyl groups with Br and Cl atoms are 2.987?(7) and 2.992?(8)?Å, respectively.

| S-EPMC2969529 | biostudies-literature

3,3'-Bis(4-chloro-phen-yl)-2,2'-(m-phenyl-enedi-oxy)diquinazolin-4(3H)-one.

Project description:In the title compound, C(34)H(20)Cl(2)N(4)O(4), the two quinazoline heterocyclic systems and the adjacent chloro-benzene rings are not coplanar, but oriented at dihedral angles of 66.66 (13) and 52.48 (12)°, respectively. The quinazoline ring systems are nearly planar, with dihedral angles between the planes of the two rings of 5.43 (16) and 3.40 (14)°, and are oriented at dihedral angles of 79.73 (13) and 83.52 (13)° with respect to the adjacent benzene ring between them. Inter-molecular C-H⋯O hydrogen bonds contribute to the stability of the structure. In addition, weak π-π stacking inter-actions [centroid-to-centroid distances = 3.872 (1) and 3.876 (1) Å] are observed in the crystal structure.

| S-EPMC2967973 | 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