Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

14-(1,3-Benzodioxol-5-yl)-7,14-dihydro-dibenzo[a,j]acridine.

ABSTRACT: The title compound, C(28)H(19)NO(2), was synthesized by the reaction of 1,3-benzodioxole-5-carbaldehyde with naphthalen-2-amine catalyzed by thio-salicylic acid in acetic acid. The central dihydropyridine ring adopts a boat conformation. The two planar (r.m.s. deviations = 0.0158 and 0.0552?Å) bicyclic parts make a dihedral angle of 16.16?(5)° with respect to each other. The crystal packing is stabilized by inter-molecular N-H?O hydrogen bonds and C-H?? inter-actions.

SUBMITTER: Jia R

PROVIDER: S-EPMC3011748 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

14-(1,3-Benzodioxol-5-yl)-7,14-dihydro-dibenzo[a,j]acridine.

Jia Runhong R Peng Juhua J Tu Shujiang S

Acta crystallographica. Section E, Structure reports online 20101106 Pt 12

The title compound, C(28)H(19)NO(2), was synthesized by the reaction of 1,3-benzodioxole-5-carbaldehyde with naphthalen-2-amine catalyzed by thio-salicylic acid in acetic acid. The central dihydropyridine ring adopts a boat conformation. The two planar (r.m.s. deviations = 0.0158 and 0.0552 Å) bicyclic parts make a dihedral angle of 16.16 (5)° with respect to each other. The crystal packing is stabilized by inter-molecular N-H⋯O hydrogen bonds and C-H⋯π inter-actions. ...[more]

PMID: 21589382

Similar Datasets

3-(1,3-Benzodioxol-5-yl)-1-phenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine.

Project description:In the title compound, C(25)H(19)NO(3), the oxazine ring displays a half-chair conformation. The fused benzene ring is nearly parallel to the naphthyl ring system, the dihedral angle between this benzene ring and the naphthyl system being 8.52 (11)°. The imino group is not involved in hydrogen bonding in the crystal structure.

| S-EPMC2915215 | biostudies-literature

3-Amino-1-(2H-1,3-benzodioxol-5-yl)-9,10-dihydro-phenanthrene-2,4-dicarbonitrile.

Project description:In the title compound, C(23)H(15)N(3)O(2), significant deviations from planarity are evidenced in the values of the dihedral angles formed between the amino-benzene ring and the benzene rings of the 1,3-benzodioxole [65.38 (12)°] and 1,2-dihydro-naphthalene [26.27 (14)°] residues; the dioxole ring has an envelope conformation with the methyl-ene-C being the flap atom. The amino-H atoms form hydrogen bonds to one of the dioxole-O atoms and to one of the cyano-N atoms to generate a two-dimensional array with a zigzag topology that stacks along the ([Formula: see text] 0 2) plane.

| S-EPMC3200934 | biostudies-literature

2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia-zole.

Project description:In the title compound, [Fe(C(5)H(5))(C(24)H(18)N(3)O(2)S)], the pyrazoline ring adopts a twist conformation. The thia-zole ring forms dihedral angles of 83.7?(2) and 34.4?(2)° with the benzene ring of the benzodioxole ring and the fused phenyl ring, respectively. The mol-ecular conformation is stabilized by an intra-molecular C-H?? inter-action. The crystal packing features inter-molecular C-H?N, C-H?O hydrogen bonds and weak C-H?? inter-actions.

| S-EPMC2983240 | biostudies-literature

(2E)-2-[(2H-1,3-Benzodioxol-5-yl)methyl-idene]-2,3-dihydro-1H-inden-1-one.

Project description:In the title compound, C(17)H(12)O(3), each of the five-membered rings in the inden-1-one and 1,3-benzodioxole residues is almost planar (r.m.s. deviations = 0.041 and 0.033 Å, respectively). A small twist about the single bond linking the two residues is evident [the C-C-C-C torsion angle = 8.7 (4)°]. Supra-molecular zigzag layers propagating in the ac plane are formed in the crystal via C-H⋯O inter-actions. The layers are linked via π-π inter-actions between the five- and six-membered rings of 1,3-benzodioxole residues [centroid-centroid distance = 3.4977 (14) Å].

| S-EPMC3343980 | biostudies-literature

1-(1,3-Benzodioxol-5-yl)ethanone.

Project description:In the title compound, C(9)H(8)O(3), the dihedral angle between the mean planes of the benzene and dioxole rings is 1.4 (8)°, with the dioxole group in a slightly distorted envelope configuration with the flap C atom displaced by 0.0645 Å from the plane through the other four atoms. In the crystal, weak inter-molecular C-H⋯O hydrogen-bond inter-actions link the mol-ecules into chains propagating in [011]. The crystal packing exhibits weak π-π inter-actions as evidenced by the relatively short distances [3.801 (9) Å] between the centroids of adjacent benzene rings.

| S-EPMC2979689 | biostudies-literature

2-(2H-1,3-Benzodioxol-5-yl)-1,3-benzo-thia-zole.

Project description:In the title compound, C(14)H(9)O(2)S, the benzothia-zole unit is oriented at a dihedral angle of 7.1 (1)° with respect to the benzodioxole unit. The dioxole ring adopts flattened envelope conformation with the methyl-ene C atom at the flap. The crystal packing is stabilized by π-π inter-actions [centroid-centroid distances = 3.705 (1) and 3.752 (1) Å], C-H⋯π inter-actions and a short S⋯S contact of 3.485 (1) Å.

| S-EPMC3343939 | biostudies-literature

1-(1,3-Benzodioxol-5-yl)pentan-1-one.

Project description:In the mol-ecule of title compound, C(12)H(14)O(3), the benzodioxole ring system is essentially planar. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link mol-ecules into chains along the c axis, and π-π contacts between dioxole rings and between dioxole and benzene rings of the benzodioxole ring systems [centroid-centroid distances 3.702 (3) and 3.903 (3) Å] may further stabilize the structure. Two C-H⋯π inter-actions are also found.

| S-EPMC2968086 | biostudies-literature

1-(1,3-Benzodioxol-5-yl)butan-1-one.

Project description:In the mol-ecule of the title compound, C(11)H(12)O(3), the dioxole ring adopts an envelope conformation. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains.

| S-EPMC2968089 | biostudies-literature

2-(1,3-Benzodioxol-5-yl)-1H-benzimid-azole.

Project description:The asymmetric unit of the title compound, C14H10N2O2, contains two independent mol-ecules. In each mol-ecule, the benzodioxole ring system displays an envelope conformation, with the methyl-ene C atom located at the flap deviating by 0.081 (2) and 0.230 (2) Å from the mean plane formed by the other atoms. The dihedral angles between the benzo-imidazole ring system (all atoms) and the benzodioxole benzene ring are 15.35 (6) and 10.99 (7)°. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds into chains running along the [101].

| S-EPMC3998317 | biostudies-literature

Bis{4-[(1,3-benzodioxol-5-yl)meth-yl]piperazin-1-yl}methane.

Project description:In the title compound, C25H32N4O4, both piperazine rings adopt a chair conformation. One of dioxolane ring systems is essentially planar [dihedral angle = 0.9 (2)°] while the other adopts a slightly disordered envelope conformation, the mean plane of the dioxolane ring being twisted by 3.6 (2)° from that of the benzene ring. The dihedral angle between the benzene rings is 69.9 (5)°. No classical hydrogen bonds were observed.

| S-EPMC3884327 | 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