Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(4-Fluoro-phen-yl)-6-methyl-amino-5-nitro-2-phenyl-4H-pyran-3-carbo-nitrile.

ABSTRACT: In the title compound, C19H14FN3O3, the central pyran ring adopts a boat conformation with the O atom and the quaternary C atom diagonally opposite displaced by 0.068?(1) and 0.075?(1)?Å, respectively, above the mean plane defined by the other four ring atoms. The co-planar atoms of the pyran ring and the fluoro-phenyl ring are nearly perpendicular, as evidenced by the dihedral angle of 87.11?(1)°. The amine group forms an intra-molecular N-H?O(nitro) hydrogen bond. In the crystal, mol-ecules are linked into parallel chains along [100] by weak N-H?N and C-H?N(nitro) hydrogen bonds, generating C(8) and C(9) graph-set motifs, respectively.

SUBMITTER: Vishnupriya R

PROVIDER: S-EPMC3647880 | biostudies-other | 2013 May

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-(4-Fluoro-phen-yl)-6-methyl-amino-5-nitro-2-phenyl-4H-pyran-3-carbo-nitrile.

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

Acta crystallographica. Section E, Structure reports online 20130410 Pt 5

In the title compound, C19H14FN3O3, the central pyran ring adopts a boat conformation with the O atom and the quaternary C atom diagonally opposite displaced by 0.068 (1) and 0.075 (1) Å, respectively, above the mean plane defined by the other four ring atoms. The co-planar atoms of the pyran ring and the fluoro-phenyl ring are nearly perpendicular, as evidenced by the dihedral angle of 87.11 (1)°. The amine group forms an intra-molecular N-H⋯O(nitro) hydrogen bond. In the crystal, mol-ecules ar ...[more]

PMID: 23723846

Similar Datasets

4-(4-Meth-oxy-phen-yl)-6-methyl-amino-5-nitro-2-phenyl-4H-pyran-3-carbonitrile.

Project description:In the title compound, C20H17N3O4, the central pyran ring adopts a boat conformation with the O atom and diagonally opposite C atoms displaced by 0.1171?(1) and 0.1791?(1)?Å, respectively, from the mean plane defined by the other four atoms. The coplanar atoms of the pyran ring and the meth-oxy-benzene ring are nearly perpendicular, as evidenced by the dihedral angle 87.01?(1)°. The amine H atom forms an intra-molecular N-H?O(nitro) hydrogen bond. In the crystal, mol-ecules are linked into dimeric aggregates by N-H?O(nitro) hydrogen bonds, generating an R2(2)(12) graph-set motif.

| S-EPMC3588539 | biostudies-literature

Crystal structure of 2-amino-4-phenyl-4H-benzo[h]chromene-3-carbo-nitrile.

Project description:In the title compound, C20H14N2O, the plane of the phenyl ring is almost normal to that of the naphthalene ring system, forming a dihedral angle of 83.15 (8)°. The 4H-pyran ring fused with the naphthalene ring system has a flattened boat conformation. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds, forming inversion dimers with an R 2 (2)(12) ring motif. The dimers are connected by C-H⋯π inter-actions, forming supra-molecular chains along [010].

| S-EPMC4518988 | biostudies-literature

Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chloro-phen-yl)-7-hy-droxy-4H-benzo[1,2-b]pyran-3-carbo-nitrile.

Project description:The benzo-pyran ring of the title com-pound, C16H11ClN2O2, is planar [maximum deviation = 0.079?(2)?Å] and is almost perpendicular to the chloro-phenyl ring [dihedral angle = 86.85?(6)°]. In the crystal, N-H?O, O-H?N, C-H?O and C-H?Cl hydrogen bonds form inter- and intra-molecular inter-actions. The DFT/B3LYP/6-311G(d,p) method was used to determine the HOMO-LUMO energy levels. The mol-ecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the inter-molecular inter-actions in the mol-ecule.

| S-EPMC6829740 | biostudies-literature

2-Methyl-1-phenyl-1H-indole-3-carbo-nitrile.

Project description:In the title compound, C(16)H(12)N(2), the dihedral angle between the indole ring system and the pendant phenyl ring is 64.92?(5)°. The crystal packing features aromatic ?-? stacking [centroid-centroid separation = 3.9504?(9)?Å] and C-H?? inter-actions.

| S-EPMC3247318 | biostudies-literature

Crystal structure of 2-amino-4-(4-meth-oxy-phen-yl)-4H-benzo[g]chromene-3-carbo-nitrile.

Project description:In the title compound, C21H16N2O2, the naphthalene fragment is twisted slightly, as indicated by the dihedral angle of 3.2?(2)° between the two six-membered rings. The pendant 4-meth-oxy-phenyl ring makes a dihedral angle of 86.08?(6)° with the central six-membered ring of the 4H-benzo[g]chromene ring system. In the crystal, mol-ecules are linked by pairs of N-H?N hydrogen bonds, forming inversion dimers which are linked into chains propagating in the b-axis direction by N-H?O hydrogen bonds.

| S-EPMC4719954 | biostudies-literature

Ethyl 2-amino-4-(3-nitro-phen-yl)-4H-1-benzothieno[3,2-b]pyran-3-carboxyl-ate.

Project description:The mol-ecule of the title compound, C20H16N2O5S, is built up by one fused five-membered and two fused six-membered rings linked to eth-oxy-carbonyl and 3-nitro-phenyl groups. The benzothieno-pyran ring system is nearly planar (r.m.s deviation = 0.0392?Å) and forms a dihedral angle of 86.90?(6)° with the aromatic ring of the nitro-benzene group. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds and by ?-? inter-actions between the phenyl ring and the six-membered heterocyle [inter-centroid distance = 3.5819?(8)?Å], forming a three-dimensional network.

| S-EPMC4011203 | biostudies-literature

5-Amino-7-(4-bromo-phen-yl)-3,7-di-hydro-2H-thieno[3,2-b]pyran-6-carbo-nitrile 1,1-dioxide.

Project description:In the title compound, C(14)H(11)BrN(2)O(3)S, the 2,3-dihydro-thio-phene ring is almost planar [maximum deviation = 0.006?(1)?Å]. The pyran ring is in an envelope conformation [puckering parameters Q = 0.115?(2)?Å, ? = 77.5?(10), ? = 172.9?(10)°]. The pyran and phenyl rings are approximately perpendicular, making a dihedral angle of -76.4?(2)°. The crystal packing is stabilized by inter-molecular N-H?O hydrogen bonds, with the sulfone O atoms acting as acceptors.

| S-EPMC2979727 | biostudies-literature

Crystal structure of 2-amino-7-hy-droxy-4-(4-hy-droxy-phen-yl)-4H-chromene-3-carbo-nitrile.

Project description:In the title compound, C16H12N2O3, the chromene ring system is nearly planar [maximum deviation from the mean plane = 0.057 (1) Å], and is almost perpendicular to the benzene ring, with a dihedral angle of 85.29 (5)°. In the crystal, mol-ecules are linked by classical N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds, and weak C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular network. Furthermore, a weak π-π stacking inter-action is observed; the centroid-to-centroid distance is 3.7260 (7) Å.

| S-EPMC4571389 | biostudies-literature

Ethyl 6-amino-5-cyano-2,4-bis-(4-methyl-phen-yl)-4H-pyran-3-carboxyl-ate.

Project description:In the title compound, C(23)H(22)N(2)O(3), the pyran ring adopts a twisted boat conformation. The tolyl rings and carboxyl-ate group are attached to the pyran ring with torsion angles of -77.1 (2), 59.5 (3) and 17.8 (3)°, respectively. The ethyl group is disordered over two orientations with a site-occupancy ratio of 0.508 (5):0.492 (5). In the crystal, mol-ecules are linked by N-H⋯N and N-H⋯O hydrogen bonds, generating a chain running the a axis. Weak C-H⋯O, C-H⋯N and C-H⋯π inter-actions are also observed.

| S-EPMC2983318 | biostudies-literature

1-(4-Fluoro-phen-yl)-3-methyl-4-phenyl-sulfanyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(16)H(13)FN(2)OS, has undergone enol-to-keto tautomerism during the crystallization process. The 1H-pyrazole-5-one ring [maximum deviation = 0.0198?(11)?Å] is inclined at angles of 33.10?(5) and 79.57?(5)° with respect to the fluoro-phenyl [maximum deviation = 0.0090?(12)?Å] and phenyl-thiol [maximum deviation = 0.0229?(3)?Å] rings attached to it. In the crystal, neighbouring mol-ecules are linked into inversion dimers, generating R(2) (2)(8) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane via inter-molecular N-H?O, C-H?F and C-H?O hydrogen bonds. The crystal is further stabilized by weak ?-? [centroid-centroid distance = 3.6921?(7)?Å] and C-H?? inter-actions.

| S-EPMC3009262 | 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