Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Meth-oxy-4-(2-meth-oxy-phen-yl)-5,6,7,8,9,10-hexa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

ABSTRACT: In the title compound, C20H22N2O2, the central pyridine ring forms a dihedral angle of 76.32?(8)° with the pseudo-axial benzene ring. The cyclo-octane ring adopts a twisted boat chair conformation. In the crystal, weak inter-molecular C-H?? inter-actions between inversion-related mol-ecules result in the formation of linear double chains along the b-axis direction.

SUBMITTER: Vishnupriya R

PROVIDER: S-EPMC4051075 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Meth-oxy-4-(2-meth-oxy-phen-yl)-5,6,7,8,9,10-hexa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

Vishnupriya R R Suresh J J Maharani S S Kumar R Ranjith RR Lakshman P L Nilantha PL

Acta crystallographica. Section E, Structure reports online 20140510 Pt 6

In the title compound, C20H22N2O2, the central pyridine ring forms a dihedral angle of 76.32 (8)° with the pseudo-axial benzene ring. The cyclo-octane ring adopts a twisted boat chair conformation. In the crystal, weak inter-molecular C-H⋯π inter-actions between inversion-related mol-ecules result in the formation of linear double chains along the b-axis direction. ...[more]

PMID: 24940240

Similar Datasets

4-(2-Fluoro-phen-yl)-2-meth-oxy-5,6,7,8,9,10-hexa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound, C19H19FN2O, the cyclo-octene ring adopts a twisted boat-chair conformation. The dihedral angle between the plane of the fluorophenyl substituent and that of the pyridine ring is 76.39?(8)°. The F and ortho-H atoms of the fluoro-benzene ring are disordered, with occupancy factors of 0.226?(5) and 0.774?(5). In the crystal, no significant inter-actions are observed between the mol-ecules beyond van der Waals contacts.

| S-EPMC4158480 | biostudies-literature

Crystal structure of 1-benzyl-4-(4-chloro-phen-yl)-2-imino-1,2,5,6,7,8,9,10-octa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

Project description:The title compound, C25H24ClN3, comprises a 2-imino-pyridine ring fused with a cyclo-octane ring, which adopts a twist boat-chair conformation. In the crystal, C-H?N inter-actions form R 2 (2)(14) ring motifs and mol-ecules are further connected by weak C-H?? inter-actions. The resulting supra-molecular structure is a two-dimensional framework parallel to the ab plane.

| S-EPMC4257162 | biostudies-literature

Crystal structure of 2-benzyl-amino-4-(4-meth-oxy-phen-yl)-6,7,8,9-tetra-hydro-5H-cyclo-hepta-[b]pyridine-3-carbo-nitrile.

Project description:The title compound, C25H25N3O, comprises a 2-amino-pyridine ring fused with a cyclo-heptane ring, which adopts a chair conformation. The central pyridine ring (r.m.s. deviation = 0.013?Å) carries three substituents, viz. a benzyl-amino group, a meth-oxy-phenyl ring and a carbo-nitrile group. The N atom of the carbo-nitrile group is significantly displaced [by 0.2247?(1)?Å] from the plane of the pyridine ring, probably due to steric crowding involving the adjacent substituents. The phenyl and benzene rings are inclined to one another by 58.91?(7)° and to the pyridine ring by 76.68?(7) and 49.80?(6)°, respectively. In the crystal, inversion dimers linked by pairs of N-H?Nnitrile hydrogen bonds generate R 2 (2)(14) loops. The dimers are linked by C-H?? and slipped parallel ?-? inter-actions [centroid-centroid distance = 3.6532?(3)?Å] into a three-dimensional structure.

| S-EPMC4257429 | biostudies-literature

6-Meth-oxy-4-(2,4,5-tri-meth-oxy-phen-yl)-2,2'-bi-pyridine-5-carbo-nitrile.

Project description:In the title 3-cyano-pyridine derivative, C21H19N3O4, the 3-cyano-substituted pyridine ring forms dihedral angles of 2.35?(5) and 41.60?(5)° with the unsubstituted pyridine and 2,4,5-trimeth-oxy-substituted benzene rings, respectively. The dihedral angle between the unsubstituted pyridine and benzene rings is 39.84?(5)°. The meth-oxy groups form Cmeth-yl-O-C-(C,N) torsion angles in the range 0.80?(15)-11.45?(15)°. In the crystal, mol-ecules related by 21 screw axes are linked by weak C-H?N hydrogen bonds along [010]. In addition, weak C-H?? inter-actions and ?-? stacking inter-actions between pyridine rings, with a centroid-centroid distance of 3.6448?(6)?Å, are observed.

| S-EPMC3790375 | biostudies-literature

Isotypic crystal structures of 1-benzyl-4-(4-bromo-phen-yl)-2-imino-1,2,5,6,7,8,9,10-octa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile and 1-benzyl-4-(4-fluoro-phen-yl)-2-imino-1,2,5,6,7,8,9,10-octa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

Project description:The mol-ecules of the two isotypic title compounds, C25H24BrN3, (I), and C25H24FN3, (II), comprise a 2-imino-pyridine ring fused with a cyclo-octane ring. In (I), the cyclo-octane ring adopts a twisted chair-chair conformation, while in (II), this ring adopts a twisted boat-chair conformation. The dihedral angles between the planes of the pyridine ring and the bromo-benzene and phenyl rings are 80.14?(12) and 71.72?(13)°, respectively, in (I). The equivalent angles in (II) are 75.25?(8) and 68.34?(9)°, respectively. In both crystals, inversion dimers linked by pairs of C-H?N inter-actions generate R 2 (2)(14) loops, which are further connected by weak C-H?? inter-actions, generating (110) sheets.

| S-EPMC4257254 | biostudies-other

Crystal structures of 1-(4-chloro-phen-yl)-4-(4-methyl-phen-yl)-2,5-dioxo-1,2,5,6,7,8-hexa-hydro-quinoline-3-carb-oxy-lic acid and 4-(4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)-2,5-dioxo-1,2,5,6,7,8-hexa-hydro-quinoline-3-carbo-nitrile.

Project description:In the title compounds C23H21ClN2O3 [I, namely 1-(4-chloro-phen-yl)-4-(4-methyl-phen-yl)-3,8-dioxo-1,2,5,6,7,8-hexa-hydro-quine-3-carb-oxy-lic acid] and C24H22N2O3 [II, namely 4-(4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)-2,5-dioxo-1,2,5,6,7,8-hexa-hydro-quinoline-3-carbo-nitrile], each of the cyclo-hexene and di-hydro-pyridine rings of the 1,2,5,6,7,8-hexa-hydro-quinoline moieties adopts a twisted-boat conformation. The asymmetric units of both compounds I and II consist of two independent mol-ecules (A and B). In II A, three carbon atoms of the cyclo-hexene ring are disordered over two sets of sites in a 0.670 (11):0.330 (11) occupancy ratio. In the crystal of I, mol-ecules are linked through classical N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif and with their mol-ecular planes parallel to the crystallographic (020) plane. Non-classical C-H⋯O hydrogen-bonding inter-actions connect the dimers, resulting in a three-dimensional network. In the crystal of II, mol-ecules are linked by C-H⋯N, C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional network.

| S-EPMC8025871 | biostudies-literature

2-(4-Bromo-phen-yl)-4-(4-meth-oxy-phen-yl)-6,7,8,9-tetra-hydro-5H-cyclo-hepta-[b]pyridine.

Project description:In the title compound, C23H22BrNO, the cyclo-heptane ring adopts a chair conformation. The pyridine ring makes dihedral angles of 58.63 (15) and 8.27 (16)° with the benzene rings. The dihedral angle between the benzene rings is 56.68 (17)°. The crystal packing features C-Br⋯π inter-actions [Br⋯centroid distances= 3.813 (2) and 3.839 (2) Å; C-Br⋯centroid = 126.25 (10) and 138.31 (10)°, respectively, forming a three dimensional supramolecular architecture.

| S-EPMC3685096 | biostudies-literature

Crystal structure of 2-benzyl-amino-4-(4-bromo-phen-yl)-6,7-di-hydro-5H-cyclo-penta-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound C22H18BrN3, the cyclo-pentane ring adopts an envelope conformation with the central methyl-ene C atom as the flap. The dihedral angles between the central pyridine ring and the pendant benzyl and and bromo-benzene rings are 82.65?(1) and 47.23?(1)°, respectively. In the crystal, inversion dimers linked by pairs of N-H?Nn (n = nitrile) hydrogen bonds generate R 2 (2)(12) loops. These dimers are linked by weak ?-? inter-actions [centroid-centroid distance = 3.7713?(14)?Å] into a layered structure.

| S-EPMC4350685 | biostudies-literature

Crystal structure of 1-amino-2-oxo-2,5,6,7,8,9-hexa-hydro-1H-cyclo-hepta-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound, C11H13N3O, the seven-membered ring adopts a conformation such that the three atoms not involved in the aromatic plane lie on the same side of that plane. One hydrazinic H atom forms an intra-molecular hydrogen bond to the O atom; the other forms a classical inter-molecular hydrogen bond N-H?O, which combines with a 'weak' Har?O inter-action to build up double layers of mol-ecules parallel to the bc plane.

| S-EPMC5120696 | biostudies-other

Crystal structure of 1-benzyl-4-(2,4-di-chloro-phenyl)-2-imino-1,2,5,6,7,8,9,10-octa-hydro-cyclo-octa-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound, C25H23Cl2N3, the cyclo-octene ring adopts a twist chair-chair conformation. The dihedral angles between the central pyridine ring (r.m.s. deviation = 0.013?Å) and the pendant chloro-benzene and benzyl rings are 78.07?(11) and 87.47?(12)°, respectively. No directional inter-actions could be identified in the crystal and the packing is governed by van der Waals inter-actions.

| S-EPMC4257305 | biostudies-other

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