Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Siddegowda MS

PROVIDER: S-EPMC3254460 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Siddegowda M S MS Butcher Ray J RJ Yıldırım Sema Ozturk SO Akkurt Mehmet M Yathirajan H S HS Ramesha A R AR

Acta crystallographica. Section E, Structure reports online 20111214 Pt 1

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 π-π stacking inter-actions between the benzene rings [centroid-centroid distance = 3.9817 (5) Å] link the chains in the [010] direction. ...[more]

PMID: 22259400

Similar Datasets

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

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

Project description: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.

| S-EPMC2970164 | biostudies-literature

5-Nitro-1-benzofuran-2(3H)-one.

Project description:In the crystal structure of the title compound, C(8)H(5)NO(4), essentially planar mol-ecules [largest deviation from the least-squares plane = 0.030?(2)?Å] form stacks along the a-axis direction. Intercentroid separations between overlapping benzene rings within the stack are 3.6594?(12)?Å and 3.8131?(12)?Å. Mol-ecules from neighboring stacks are linked by weak C-H?O hydrogen bonds into inversion dimers.

| S-EPMC3393298 | biostudies-literature

3-(2-Meth-oxy-naphthalen-1-yl)-2-benzofuran-1(3H)-one.

Project description:The asymmetric unit of the title compound, C(19)H(14)O(3), contains two crystallographically independent mol-ecules in which the dihedral angles between the naphthalene and benzofuran ring systems are 76.49?(7) and 86.17?(7)°. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen-bonding inter-actions into chains running parallel to the a axis. In addition, the crystal packing is stabilized by C-H?? inter-actions.

| S-EPMC3213432 | biostudies-literature

5-Meth-oxy-2-benzofuran-1(3H)-one.

Project description:In the title compound, C9H8O3, the mol-ecular skeleton is almost planar, with an r.m.s. deviation of 0.010?(2)?Å. In the crystal, weak C-H?O hydrogen bonds connect the mol-ecules into a two-dimensional network parallel to the ac plane.

| S-EPMC3588834 | biostudies-other

3,3-Dimethyl-cis-2,6-di-p-tolyl-piperidin-4-one.

Project description:In the title mol-ecule, C(21)H(25)NO, the piperidine ring adopts a chair conformation. The benzene rings and one of the methyl groups attached to the piperidine ring have equatorial orientations. The dihedral angle between the two benzene rings is 72.53?(9)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds. Weak C-H?? inter-actions involving the benzene rings are also present in the crystal structure.

| S-EPMC2970464 | biostudies-literature

1-Dichloro-acetyl-3,3-dimethyl-2,6-diphenyl-piperidin-4-one.

Project description:In the title compound, C(21)H(21)Cl(2)NO(2), the piperidine ring adopts a distorted boat conformation. The two phenyl rings are approximately perpendicular to each other, with a dihedral angle of 86.12 (7)°. Mol-ecules are linked into centrosymmetric dimers by pairs of bifurcated C-H⋯O hydrogen bonds, forming R(2) (2)(10) and R(2) (2)(14) ring motifs, and an intramolecular C-H⋯O link also occurs.

| S-EPMC2967931 | biostudies-literature

3,3-Dimethyl-9-phenyl-3,4-dihydro-acridin-1(2H)-one.

Project description:In the mol-ecule of the title compound, C(21)H(19)NO, the terminal saturated six-membered ring of the dihydro-acridine unit adopts an envelope conformation, while the other two fused rings are nearly coplanar, with a dihedral angle of 2.61 (3)°. The coplanar ring system is oriented with respect to the phenyl ring at a dihedral angle of 74.58 (3)°. In the crystal structure, there is a C-H⋯π contact between the central ring of the dihydro-acridine system and the phenyl ring and a π-π contact between the two central rings [centroid-centroid distance = 3.809 (1) Å].

| S-EPMC2962177 | biostudies-literature

7-Chloro-2-[1-(4-methoxy-phen-yl)pyrazol-4-yl]-3,3-dimethyl-3H-indole.

Project description:In the title compound, C(20)H(18)ClN(3)O, the dihedral angle between the pyrazole and the 3H-indole components is only 13.28?(6)°, indicating that there is conjugation between the two heterocyclic subunits. The N-methoxy-phenyl unit makes a dihedral angle of 25.10?(7)° with the pyrazole ring.

| S-EPMC2980154 | 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

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