Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(Di-phenyl-amino)-isobenzo-furan-1(3H)-one.

ABSTRACT: In the title isobenzo-furan-one derivative, C20H15NO2, the planar fused-ring system (r.m.s. deviation for the 10 fitted atoms = 0.031?Å) forms dihedral angles of 63.58?(6) and 63.17?(8)° with the N-bound phenyl rings; the dihedral angle between the planes of these phenyl rings is 85.92?(7)°. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, involving both O atoms, forming helical supra-molecular chains along [001].

SUBMITTER: Moreno-Fuquen R

PROVIDER: S-EPMC3998613 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(Di-phenyl-amino)-isobenzo-furan-1(3H)-one.

Moreno-Fuquen Rodolfo R Castillo Juan C JC Abonia Rodrigo R Ellena Javier J Tenorio Juan C JC

Acta crystallographica. Section E, Structure reports online 20140329 Pt 4

In the title isobenzo-furan-one derivative, C20H15NO2, the planar fused-ring system (r.m.s. deviation for the 10 fitted atoms = 0.031 Å) forms dihedral angles of 63.58 (6) and 63.17 (8)° with the N-bound phenyl rings; the dihedral angle between the planes of these phenyl rings is 85.92 (7)°. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, involving both O atoms, forming helical supra-molecular chains along [001]. ...[more]

PMID: 24826181

Similar Datasets

(±)-3-(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-benzo-furan-1(3H)-one.

Project description:In the title compound, C18H15N3O2, the benzo-furan ring system is essentially planar, the rings making a dihedral angle of 0.57 (9)°. The phenyl, furan and benzene rings subtend dihedral angles of 47.07 (10), 85.76 (7) and 86.04 (7)°, respectively, with the pyrazole ring. In the crystal, mol-ecules are linked by weak N-H⋯N, N-H⋯O and C-H⋯O inter-actions, generating edge-fused R 4 (4)(20), and R 1 (2)(7) rings linked into sheets which are parallel to (010).

| S-EPMC3770437 | biostudies-literature

(E)-3-[(Di-methyl-amino)-methyl-idene]-4-phenyl-1H-1,5-benzodiazepin-2(3H)-one.

Project description:The asymmetric unit of the title compound, C18H17N3O, consists of two independent mol-ecules, each having an E conformation with respect to the C=C bond between the benzodiazepinone and di-methyl-amine groups. In the crystal, the two independent mol-ecules are linked into a dimer by a pair of N-H⋯O hydrogen bonds.

| S-EPMC3998293 | biostudies-literature

Crystal structure of 3-(3,4-di-methyl-anilino)-2-benzo-furan-1(3H)-one.

Project description:In the title compound, C16H15NO2, the 2-benzo-furan-1(3H)-one and 3,4-di-methyl-aniline fragments are oriented with a dihedral angle of 89.12 (5)°. N-H⋯O hydrogen-bond inter-actions join mol-ecules into C(6) chains propagating along the a axis. In addition, there are π-π stacking inter-actions between the 2-benzo-furan-one benzene rings [centroid-centroid dis-tance = 3.7870 (13) Å] and C-H⋯π inter-actions between one of the methyl groups and the 3,4-di-methyl-aniline benzene ring.

| S-EPMC4459309 | biostudies-literature

(E)-3-[(Di-methyl-amino)-methyl-idene]-4-phenyl-1-(prop-2-yn-yl)-1H-1,5-benzodiazepin-2(3H)-one.

Project description:The title compound, C21H19N3O, exhibits an E configuration with respect to the C=C bond between the benzodiazepine and tri-methyl-amine groups. The seven-membered diazepine ring displays a boat conformation. In the crystal, mol-ecules are linked by a C-H?O hydrogen bond, forming a chain along [110].

| S-EPMC3914077 | biostudies-literature

1,1,1-Tris(di-methyl-amino)-2-[tris-(di-methyl-amino)-phospho-ranyl-idene]diphosphinium tetra-phenyl-borate tetra-hydro-furan monosolvate.

Project description:In the tetra-hydro-furan solvate of the title salt, C12H36N6P3 (+)·C24H20B(-)·C4H8O, the cation features short P-P bond lengths [2.1111?(11) and 2.1364?(10)?Å] and a distinctly bent P-P-P angle [104.67?(4)°] that confirm that the mol-ecule is not allene-like. In the crystal, the solvent mol-ecule is linked to the cation via a weak C-H?O hydrogen bond.

| S-EPMC4051105 | biostudies-literature

2-Dicyclo-hexyl-amino-3-phenyl-5,6-di-hydro-8H-thio-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one.

Project description:In the title compound, C(27)H(33)N(3)OS(2), the dihedral angle between the two fused rings of the thieno[3,2-d]pyrimidine system is 3.73?(9)°. The phenyl ring is twisted with respect to the pyrimidine ring [dihedral angle = 71.60?(10)°] and the thio-pyran ring shows an envelope conformation with the S atom as the flap. An intra-molecular C-H?O inter-action occurs. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds occur.

| S-EPMC3100021 | biostudies-literature

(Z)-3-[2-(2,4-Di-nitro-phen-yl)hydrazin-1-yl-idene]isobenzo-furan-1(3H)-one di-chloro-methane hemisolvate.

Project description:In the title compound, 2C14H8N4O6·CH2Cl2, the di-chloro-methane solvent mol-ecule resides on a crystallographic twofold axis. The mean plane of the phthaliso-imide ring is oriented at a dihedral angle of 32.93 (12)° with respect to the nitro-substituted benzene ring. An intra-molecular N-H⋯O hydrogen bond occurs. The crystal packing features a short Cl⋯O halogen-bond inter-action [3.093 (3) Å].

| S-EPMC3998610 | biostudies-literature

1-Benzyl-3-[(dimethyl-amino)methyl-ene]-4-phenyl-1H-1,4-benzodiazepin-2(3H)-one.

Project description:The title compound, C(25)H(23)N(3)O, features a benzene ring fused with a seven-membered 1,4-diazepine ring; the latter ring adopts a boat conformation with the (dimethyl-amino)methyl-bearing C atom as the prow and the fused-ring C atoms as the stern. There are two independent mol-ecules in the asymmetric unit with similar conformations.

| S-EPMC2969969 | biostudies-literature

2,3-Di-methyl-quinazolin-4(3H)-one.

Project description:The non-H atoms of the title mol-ecule, C10H10N2O, are essentially coplanar, with a maximum deviation of 0.046?(4)?Å for the O atom. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming chains along [010]. In addtion, weak C-H?? inter-actions and ?-? stacking inter-actions between benzene and pyrimidine rings, with a centroid-centroid distance of 3.730?(3)?Å, link the chains, forming a two-dimensional network parallel to (001).

| S-EPMC4120575 | biostudies-literature

Crystal structures of 5-amino-N-phenyl-3H-1,2,4-di-thia-zol-3-iminium chloride and 5-amino-N-(4-chloro-phen-yl)-3H-1,2,4-di-thia-zol-3-iminium chloride monohydrate.

Project description:The crystal and mol-ecular structures of the title salt, C8H8N3S2 (+)·Cl(-), (I), and salt hydrate, C8H7ClN3S2 (+)·Cl(-)·H2O, (II), are described. The heterocyclic ring in (I) is statistically planar and forms a dihedral angle of 9.05 (12)° with the pendant phenyl ring. The comparable angle in (II) is 15.60 (12)°, indicating a greater twist in this cation. An evaluation of the bond lengths in the H2N-C-N-C-N sequence of each cation indicates significant delocalization of π-electron density over these atoms. The common feature of the crystal packing in (I) and (II) is the formation of charge-assisted amino-N-H⋯Cl(-) hydrogen bonds, leading to helical chains in (I) and zigzag chains in (II). In (I), these are linked by chains mediated by charge-assisted iminium-N(+)-H⋯Cl(-) hydrogen bonds into a three-dimensional architecture. In (II), the chains are linked into a layer by charge-assisted water-O-H⋯Cl(-) and water-O-H⋯O(water) hydrogen bonds with charge-assisted iminium-N(+)-H⋯O(water) hydrogen bonds providing the connections between the layers to generate the three-dimensional packing. In (II), the chloride anion and water mol-ecules are resolved into two proximate sites with the major component being present with a site occupancy factor of 0.9327 (18).

| S-EPMC4647351 | 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