Browse
Submit Data
Databases
API
Help

Dataset Information

4 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-[2-(4,4-Dimethyl-2,6-dioxocyclo-hexyl-idene)hydrazin-yl]benzonitrile.

ABSTRACT: The title compound, C(15)H(15)N(3)O(2), contains benzonitrile and 4,4-dimethyl-2,6-dioxocyclo-hexyl-idene groups connected via a hydrazinyl group. The structure is in the hydrazone tautomeric form in the solid state. The benzonitrile and hydrazinyl groups (3-hydrazinylbenzonitrile) are essentially coplanar with an r.m.s. deviation of 0.016?Å. Intra-molecular N-H?O hydrogen bonding helps to stabilize the mol-ecular structure, and weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

SUBMITTER: Colak N

PROVIDER: S-EPMC2979068 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-[2-(4,4-Dimethyl-2,6-dioxocyclo-hexyl-idene)hydrazin-yl]benzonitrile.

Colak Naki N Aksakal Didem D Andaç Omer O Büyükgüngör Orhan O

Acta crystallographica. Section E, Structure reports online 20100424 Pt 5

The title compound, C(15)H(15)N(3)O(2), contains benzonitrile and 4,4-dimethyl-2,6-dioxocyclo-hexyl-idene groups connected via a hydrazinyl group. The structure is in the hydrazone tautomeric form in the solid state. The benzonitrile and hydrazinyl groups (3-hydrazinylbenzonitrile) are essentially coplanar with an r.m.s. deviation of 0.016 Å. Intra-molecular N-H⋯O hydrogen bonding helps to stabilize the mol-ecular structure, and weak inter-molecular C-H⋯O hydrogen bonding is present in the cryst ...[more]

PMID: 21579208

Similar Datasets

4-[(2E)-2-(2-Hy-droxy-benzyl-idene)hydrazin-1-yl]benzonitrile.

Project description:The asymmetric unit of the title Schiff base, C(14)H(11)N(3)O, contains two independent mol-ecules which have similar conformations. The dihedral angles between the benzene rings are 4.19?(9) and 14.18?(9)° in the two mol-ecules. An intra-molecular O-H?N hydrogen bond stabilizes the mol-ecular conformation of each mol-ecules. The crystal packing is dominated by pairs of equivalent N-H?N and C-H?O hydrogen bonds which arrange the mol-ecules into layers parallel to (-111).

| S-EPMC3470239 | biostudies-literature

Dimethyl 2-[2-(2,4,6-tri-chloro-phen-yl)hydrazin-1-yl-idene]butane-dioate.

Project description:In the title compound, C12H11Cl3N2O4, the dihedral angle between the aromatic ring and the hydrazine (NH-N=C) grouping is 52.2?(3)°. The butanedioate groups exhibit planar conformations. An intra-molecular N-H?O hydrogen bond links the N-H group of the hydrazine to one of the meth-oxy groups of the butane-dioate moiety. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds and ?-? inter-actions are also observed [centroid-centroid separation = 3.535?(1)?Å].

| S-EPMC3914063 | biostudies-literature

3-{[(4Z)-1,2-Dimethyl-5-oxoimidazol-4-yl-idene]meth-yl}-4-hy-droxy-benzonitrile.

Project description:In the title compound, C(13)H(11)N(3)O(2), an intra-molecular O-H⋯N hydrogen bond generates an S(7) ring. The dihedral angle between the mean plane of the benzene ring and the imidazolidinone ring is 3.05 (2)°. In the crystal, inversion-related mol-ecules are linked by dual C-H⋯O(carbon-yl) hydrogen bonds to form a dimer with an R(2) (2)(14) graph-set motif. A C-H⋯O(hy-droxy) inter-action links pairs of mol-ecules into another type of cyclic dimer with an R(2) (2)(18) motif. The mol-ecules are further linked by C-H⋯N inter-actions to form layers parallel to (001). Offset π-π stacking [3.3877 (8) Å] is observed in the crystal structure, with an inter-planar spacing between the planes of neighboring benzene rings of 3.444 (1) Å.

| S-EPMC3297918 | biostudies-literature

4-[2-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-yl-idene)hydrazin-1-yl]benzo-nitrile.

Project description:In the title compound, C(13)H(11)N(3)O(4), the dioxane ring adopts an envelope conformation with the C atom bonded to the dimethyl group in the flap position [deviation = 0.613?(1)?Å]. The nitrile group and the attached benzene ring are roughly coplanar [maximum deviation = 0.087?(1)?Å]. An intra-molecular N-H?O hydrogen bond involving the hydrazinyl group generates an S(6) ring. The N-N and C-N bond lengths indicate that the compound may be a mixture of the azo and hydrazone tautomeric forms but the presence of the N-bound H atom supports the hydrazone form. The crystal structure is stabilized by weak inter-molecular C-H?O, C-H?N and C-H?? inter-actions.

| S-EPMC3007023 | biostudies-literature

Dimethyl 4,4'-(pyridine-2,6-diyl)dibenzoate.

Project description:The title mol-ecule, C(21)H(17)NO(4), reveals axial symmetry, with the pyridine N atom located on a crystallographic twofold axis. The mol-ecule is dish-shaped, with dihedral angles between the benzene and pyridine rings of 24.643?(1) and 24.797?(1)°, respectively. The -COO plane and the benzene ring are almost coplanar [dihedral angle = 5.286?(1)°].

| S-EPMC3009199 | biostudies-literature

2-[2-(2,6-Dichloro-anilino)phen-yl]-N'-(4-propyl-cyclo-hexyl-idene)acetohydrazide.

Project description:The asymmetric unit of the title compound, C(23)H(27)Cl(2)N(3)O, contains two crystallographically independent mol-ecules in which the dihedral angles between the benzene rings are 70.1?(3) and 63.8?(3)°. In each mol-ecule an intra-molecular N-H?O hydrogen bond generates an S(7) ring. The atoms of the propyl grouping of one mol-ecule are disordered over two orientations with occupancies of 0.666?(6) and 0.334?(6). The crystal structure is stabilized by N-H?O and C-H?O hydrogen-bonding inter-actions.

| S-EPMC2979672 | biostudies-literature

(Z)-N-{(E)-10-[(2,6-Diisopropyl-phen-yl)-imino]-9,10-dihydro-phenanthren-9-yl-idene}-2,6-dimethyl-aniline.

Project description:The title compound, C(34)H(34)N(2), adopts a Z,E configuration with respect to the N=C-C=N backbone, with an N-C-C-N torsion angle of 41.1?(4)° The dihedral angle between the benzene rings in the 9,10-dihydro-phenanthrene moiety is 18.0?(1)°.

| S-EPMC3295409 | biostudies-literature

4-{2-[4-(Dimethyl-amino)phen-yl]ethyl-idene}benzonitrile.

Project description:In the crystal of the title compound, C(17)H(16)N(2), mol-ecules are linked by C-H?N hydrogen bonds, forming rings of graph-set motifs R(2) (1)(6) and R(2) (2)(10). The title mol-ecule is close to planar, with a dihedral angle between the aromatic rings of 0.6?(1)°. Torsion angles confirm a conformational trans structure.

| S-EPMC2969814 | biostudies-other

(E)-N-(1-Benzothio-phen-3-yl-methyl-idene)-2,6-dimethyl-aniline.

Project description:In the title compound, C(17)H(15)NS, the benzothio-phene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99?(7)°. An inter-molecular C-H?? inter-action contributes to the stability of the crystal structure.

| S-EPMC3295420 | biostudies-literature

N,N'-Dicyclo-hexyl-N''-(2,6-difluoro-benzo-yl)-N,N'-dimethyl-phospho-ric triamide.

Project description:In the title mol-ecule, C(21)H(32)F(2)N(3)O(2)P, the P=O and N-H groups are syn with respect to each other, and the P atom is bonded in a distorted tetra-hedral environment. The phosphoryl group adopts an anti orientation with respect to the carbonyl group. The angles at the tertiary N atoms (with bond-angle sums of 358.4 and 357.0°) confirm their sp(2) character. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds generate R(2) (2)(8) loops.

| S-EPMC3247423 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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