Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(Benz-yloxy)iso-quinoline-1,3(2H,4H)-dione.

ABSTRACT: The title compound, C16H13NO3, exists in the keto form and the iso-quinoline system is essentially planar (mean deviation = 0.0424?Å). The dihedral angle between the aromatic rings is 4.2?(2)°. In the crystal, mol-ecules are linked via weak C-H?O hydrogen bonds and C-H?? inter-actions, forming a three-dimensional structure.

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC3793798 | biostudies-other | 2013

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2-(Benz-yloxy)iso-quinoline-1,3(2H,4H)-dione.

Ishikawa Yoshinobu Y Matsuo Soichiro S

Acta crystallographica. Section E, Structure reports online 20130724 Pt 8

The title compound, C16H13NO3, exists in the keto form and the iso-quinoline system is essentially planar (mean deviation = 0.0424 Å). The dihedral angle between the aromatic rings is 4.2 (2)°. In the crystal, mol-ecules are linked via weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming a three-dimensional structure. ...[more]

PMID: 24109385

Similar Datasets

2-Hy-droxy-iso-quinoline-1,3(2H,4H)-dione.

Project description:The title mol-ecule, C9H7NO3, exists in the diketo form and the iso-quinoline unit is approximately planar (r.m.s. deviation = 0.0158?Å). In the crystal, mol-ecules are linked into inversion dimers through pairs of O-H?O hydrogen bonds and are further assembled into the (100) layers via stacking inter-actions [centroid-centroid distances = 3.460?(3) and 3.635?(4)?Å].

| S-EPMC3793799 | biostudies-other

8-(4-Nitro-benz-yloxy)quinoline.

Project description:In the title compound, C(16)H(12)N(2)O(3), the planar quinoline ring system [maximum deviation = 0.025?(3)?Å] is oriented at a dihedral angle of 61.76?(7)° with respect to the benzene ring. In the crystal structure, inter-molecular C-H?O inter-actions link the mol-ecules into chains parallel to the b axis. ?-? contacts between the quinoline rings [centroid-centroid distance = 3.623?(1)?Å] may further stabilize the structure.

| S-EPMC2970123 | biostudies-literature

6-(4-Nitro-benz-yloxy)quinoline.

Project description:In the mol-ecule of the title compound, C(16)H(12)N(2)O(3), the nitrobenzene benzene ring forms a dihedral angle of 23.8?(8)° with the plane of the quinoline ring system. The crystal structure is stabilized by an aromatic ?-? stacking inter-action between centrosymmetrically related benzene rings [centroid-centroid distance 3.663?(2)?Å].

| S-EPMC2977156 | biostudies-literature

5,7-Bis(benz-yloxy)-2-[4-(benz-yloxy)phen-yl]-4H-chromen-4-one.

Project description:In the title compound, C(36)H(28)O(5), the terminal benzene rings are twisted at dihedral angles of 6.75?(12), 70.86?(14) and 82.02?(12)° with the respect to the central plana r[maximum deviation = 0.070?(3)?Å] chromen-4-one ring system. In the crystal structure, ?-? stacking is observed between parallel benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.7459?(16)?Å].

| S-EPMC2980130 | biostudies-literature

4-[(2,4-Dimethyl-1,3-oxazol-5-yl)meth-yl]-4-hydr-oxy-2-methyl-isoquinoline-1,3(2H,4H)-dione.

Project description:In the title isoquinolinedione derivative, C(16)H(16)N(2)O(4), the piperidine ring in the tetra-hydro-isoquinoline unit adopts a half-boat conformation. The essentially planar oxazole ring [maximum deviation = 0.004 (2) Å] is inclined at a dihedral angle of 36.00 (8)° to the tetra-hydro-isoquinoline unit. In the crystal structure, pairs of inter-molecular C-H⋯O and O-H⋯N inter-actions link the mol-ecules into chains incorporating R(2) (2)(9) ring motifs. Two neighbouring chains are further inter-connected by inter-molecular C-H⋯O inter-actions into chains two mol-ecules wide along the a axis.

| S-EPMC2983926 | biostudies-literature

5-Butyl-amino-2-[2-(dimethyl-amino)eth-yl]-1H-benz[de]isoquinoline-1,3(2H)-dione.

Project description:The title compound, C(20)H(25)N(3)O(2), is a new amonafide analogue, which exhibits anti-tumor activity. The asymmetric unit contains two mol-ecules with similar conformations for the substituted aliphatic chains. The two independent mol-ecules form dmers through N-H?N hydrogen bonds. The crystal structure is stabilized via ?-? stacking inter-actions, the shortest centroid-centroid separation between six-membered rings being 3.673?(2)?Å.

| S-EPMC2979579 | biostudies-literature

6-Benz-yloxy-2-phenyl-pyridazin-3(2H)-one.

Project description:In the title compound, C(17)H(14)N(2)O(2), the central pyridazine ring forms dihedral angles of 47.29?(5) and 88.54?(5)° with the benzene rings, while the dihedral angle between the benzene rings is 62.68?(6)°. In the crystal, molecules are linked by two weak C-H?O hydrogen bonds and three weak C-H?? inter-actions.

| S-EPMC3379247 | biostudies-literature

4-[(2,5-Dimethyl-1,3-thia-zol-4-yl)meth-yl]-4-hydr-oxy-2-methyl-isoquinoline-1,3(2H,4H)-dione.

Project description:In the title isoquinoline-dione compound, C(16)H(16)N(2)O(3)S, the piperidine ring in the tetra-hydro-isoquinoline ring system adopts a half-boat conformation. The essentially planar thia-zole ring [maximum deviation = 0.007?(2)?Å] makes a dihedral angle of 34.49?(7)° with the mean plane through the tetra-hydro-isoquinoline ring system. In the crystal structure, two neighbouring mol-ecules are linked via pairs of O-H?N and C-H?O hydrogen bonds into inversion-related dimers incorporating R(2) (2)(9) hydrogen-bond ring motifs. These dimers are further linked by weak inter-molecular C-H?? inter-actions.

| S-EPMC2983771 | biostudies-literature

5,7-Bis(benz-yloxy)-2-phenyl-4H-chromen-4-one.

Project description:In the title compound, C(29)H(22)O(4), the chromene ring is almost planar with a small puckering [0.143 (2) Å]. The crystal structure is stabilized by C-H⋯O and C-H⋯π inter-actions. Edge-to-face (centroid-centroid distances of 3.894 and 3.673 Å) and face-to-face (centroid-centroid distance of 3.460 Å) π-π-ring electron inter-actions are also observed.

| S-EPMC2959925 | biostudies-literature

2-{2,4,6-Tris(bromo-meth-yl)-3,5-bis-[(1,3-dioxoisoindolin-2-yl)meth-yl]benz-yl}iso-indoline-1,3-dione toluene monosolvate.

Project description:In the title compound, C36H24Br3N3O6·C7H8, the toluene solvent mol-ecule is associated with the receptor mol-ecule via C-H⋯π bonding. The planes of the phthalimido groups are inclined at 77.0 (1), 63.0 (1) and 77.8 (1)° with respect to the benzene ring. The mol-ecular conformation is stabilized by C-H⋯O and C-H⋯Br hydrogen bonds. The crystal structure features non-classical hydrogen bonds of the C-H⋯N, C-H⋯O and C-H⋯Br type, leading to a three-dimensional cross-linking of molecules. The pattern of non-covalent inter-molecular bonding is completed by O⋯Br halogen bonds [3.306 (3) Å], which link the receptor mol-ecules into infinite strands extending along the a-axis direction.

| S-EPMC3998546 | 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