Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[(2,3,6,7-Tetra-hydro-1H,5H-benzo[ij]quinolizin-9-yl)methyl-ene]propane-dinitrile.

ABSTRACT: The ? system of the title compound, known as julolidinemalononitrile, C(16)H(15)N(3), is nearly planar, with a 3.5?(1)° twist between the aromatic and dicyano-vinyl groups. The bond lengths indicate significant zwitterionic character in the ground state.

SUBMITTER: Liang M

PROVIDER: S-EPMC2969442 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-[(2,3,6,7-Tetra-hydro-1H,5H-benzo[ij]quinolizin-9-yl)methyl-ene]propane-dinitrile.

Liang Min M Yennawar Hemant H Maroncelli Mark M

Acta crystallographica. Section E, Structure reports online 20090627 Pt 7

The π system of the title compound, known as julolidinemalononitrile, C(16)H(15)N(3), is nearly planar, with a 3.5 (1)° twist between the aromatic and dicyano-vinyl groups. The bond lengths indicate significant zwitterionic character in the ground state. ...[more]

PMID: 21582943

Similar Datasets

2-Cyano-3-(2,3,6,7-tetra-hydro-1H,5H-benzo[ij]quinolizin-9-yl)prop-2-enoic acid dimethyl sulfoxide monosolvate.

Project description:In dimethyl sulfoxide solvated 9-(2-carb-oxy-2-cyano-vin-yl)julolidine, C(16)H(16)N(2)O(2)·C(2)H(6)OS, the essentially planar -CH=(CN)-CO(2)H substituent (r.m.s. deviation = 0.014 Å) is almost coplanar with respect to the benzene ring, the dihedral angle between the two planes being 0.48 (2)°. The conformations of the fused, non-aromatic rings were found to be half-chair. In the crystal, the acid molecule forms a hydrogen bond to the O atom of the solvent mol-ecule. The acid mol-ecule is disordered over two positions with respect to the methyl-ene C atoms in a 1:1 ratio. The crystal studied was found to be a racemic twin.

| S-EPMC3515293 | biostudies-literature

2-(2,3,4,9-Tetra-hydro-1H-carbazol-1-ylidene)propane-dinitrile.

Project description:In the title mol-ecule, C(15)H(11)N(3), the dihedral angle between the benzene ring and the fused pyrrole ring is 1.07?(5)°. The cyclo-hexene ring adopts an envelope conformation: the dicyano-methyl-ene group at position 1 has a coplanar orientation. An intra-molecular N-H?N hydrogen bond generates an S(7) ring motif. Inter-molecular N-H?N hydrogen bonds form an R(2) (2)(14) ring in the crystal. A C-H?? inter-action involving the benzene ring is also found in the structure.

| S-EPMC3006716 | biostudies-literature

(2S,3R)-3-(2-Bromo-phen-yl)-2-nitro-2,3,6,7-tetra-hydro-1-benzo-furan-4(5H)-one.

Project description:The title compound, C14H12BrNO4, has two chiral C atoms. The C atom next to the O atom in the di-hydro-furan ring has an S configuration, while the adjacent chiral C atom has an R configuration. The cyclo-hex-2-enone and di-hydro-furan rings both adopt envelope conformations, with the flap atoms (middle CH2 in cyclo-hex-2-enone and NO2-substituted C in di-hydro-furan) lying 0.612?(3) and 0.295?(2)?Å, respectively, from the mean plane of the remaining atoms. The dihedral angle between the mean planes of the furan and benzene rings is 80.0?(3)°. In the crystal, the mol-ecules are linked by C-H?O inter-actions, generating a three-dimensional network.

| S-EPMC3793709 | biostudies-literature

2-(1,2,3,4-Tetra-hydro-9H-carbazol-1-yl-idene)propane-dinitrile.

Project description:In the title compound, C(15)H(11)N(3), the cyclo-hexene ring adopts a sofa conformation. An intra-molecular N-H?N hydrogen bond generates an S(7) ring motif. In the crystal, mol-ecules are linked by inter-molecular N-H?N, C-H?N and C-H?? inter-actions into a three-dimensional network.

| S-EPMC3009027 | biostudies-literature

(2S,3S)-3-(3-Bromo-phen-yl)-6,6-dimethyl-2-nitro-2,3,6,7-tetra-hydro-benzo-furan-4(5H)-one.

Project description:The title compound, C16H16BrNO4, has two adjacent chiral C atoms and both have an S configuration. The fused cyclo-hex-2-enone and di-hydro-furan rings both adopt envelope conformations, with the quaternary C atom and the nitro-substituted C atoms as the respective flap. The flap atoms lie 0.607?(3) and -0.253?(2)?Å, respectively, from the mean plane of the remaining ring atoms on opposite sides. The dihedral angle between the mean plane of the four coplanar atoms of the di-hydro-furan ring and the phenyl ring is 86.16?(3)°. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming a ladder motif parallel to the b axis.

| S-EPMC3793765 | biostudies-literature

2-(6-Chloro-2,3,4,9-tetra-hydro-1H-carbazol-1-yl-idene)propane-dinitrile.

Project description:The mol-ecular conformation of the title compound, C(15)H(10)ClN(3), is stabilized by an intra-molecular N-H⋯N hydrogen bond with an S(7) ring motif. The crystal packing is controlled by N-H⋯N and C-H⋯N inter-molecular inter-actions. One of the methyl-ene groups of the cyclo-hexene ring is disordered over two positions with refined occupancies of 0.457 (12) and 0.543 (12).

| S-EPMC3238926 | biostudies-literature

2-(6-Methyl-2,3,4,9-tetra-hydro-1H-carbazol-1-yl-idene)propane-dinitrile.

Project description:In the title compound, C(16)H(13)N(3), the cyclo-hexene ring adopts a sofa conformation. An intra-molecular N-H⋯N hydrogen bond generates an S(7) ring motif. In the crystal, the mol-ecules are linked by pairs of N-H⋯N inter-actions, forming centrosymmetric dimers with an R(2) (2)(14) motif.

| S-EPMC3238928 | biostudies-literature

2,2'-Dimethyl-2,2'-(m-phenyl-ene-dimethyl-ene)propane-dinitrile.

Project description:The title compound, C(16)H(14)N(4), features an aromatic ring with two 2,2'-dicyano-propyl residues in positions 1 and 3, which are located above and below the ring plane. The two residues differ in their conformation with respect to the aromatic ring: whereas one of the C(meth-yl)-C-C(methyl-ene)-C(aromatic) torsion angles is gauche [68.93?(12)°], the other one is fully staggered [177.63?(9)°]. The crystal structure is stabilized by C-H?N hydrogen-bonding inter-actions.

| S-EPMC2969357 | biostudies-literature

2,2,7,7-Tetra-methyl-2,3,6,7-tetra-hydro-benzofuro[7,6-b]furan.

Project description:The title compound, C(14)H(18)O(2), was obtained as a by-product during the preparation of carbofuran phenol. The two dihydro-furan rings are in envelope conformations.

| S-EPMC2983516 | biostudies-literature

Chlorido(10,11,12,13-tetra-hydro-4,5,9,14-tetra-aza-benzo[b]triphenyl-ene-?N,N)copper(I).

Project description:The Cu(I) atom in the title compound, [CuCl(C(18)H(14)N(4))], is N,N'-chelated by the N-heterocyclic ligand and coordinated by one Cl(-) anion in a distorted trigonal geometry. In the crystal, the Cu(I) atom is disordered over two positions in a 0.667?(6):0.333?(6) ratio. The deviation of the Cu atom from the N/N/Cl coordination plane is 0.013?(3)?Å for the major component and 0.073?(6)?Å for the minor component. Two methyl-ene C atoms are also disordered over two positions in a 0.667?(6):0.333?(6) ratio.

| S-EPMC3200675 | 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