Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-(p-tol-yl)-6-(tri-fluoro-meth-yl)benzo[b]thio-phene-3-carbo-nitrile.

ABSTRACT: In the title compound, C17H10F3NS, the dihedral angle between the fused benzo-thio-phene ring system (r.m.s. deviation = 0.042?Å) and the benzene ring is 29.78?(11)°. The crystal structure features C-H?F and very weak C-H?N hydrogen bonds, which generate (001) sheets.

SUBMITTER: Sandhya NC

PROVIDER: S-EPMC4459355 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-(p-tol-yl)-6-(tri-fluoro-meth-yl)benzo[b]thio-phene-3-carbo-nitrile.

Sandhya N C NC Naveen S S Lokanath N K NK Ananda S S

Acta crystallographica. Section E, Crystallographic communications 20150509 Pt 6

In the title compound, C17H10F3NS, the dihedral angle between the fused benzo-thio-phene ring system (r.m.s. deviation = 0.042 Å) and the benzene ring is 29.78 (11)°. The crystal structure features C-H⋯F and very weak C-H⋯N hydrogen bonds, which generate (001) sheets. ...[more]

PMID: 26090178

Similar Datasets

Crystal structure of 3-{1'-[3,5-bis-(tri-fluoro-meth-yl)phen-yl]ferrocenyl}-4-bromo-thio-phene.

Project description:The mol-ecular structure of the title compound, [Fe(C9H6BrS)(C13H7F6)], consists of a ferrocene backbone with a bis-(tri-fluoro-meth-yl)phenyl group at one cyclo-penta-dienyl ring and a thio-phene heterocycle at the other cyclo-penta-dienyl ring. The latter is disordered over two sets of sites in a 0.6:0.4 ratio. In the crystal structure, intra-molecular ?-? inter-actions between the thienyl and the phenyl substituent [centroid-centroid distance 3.695?(4)?Å] and additional weak T-shaped ?-? inter-actions between the thienyl and the phenyl-substituted cyclo-penta-dienyl ring [4.688?(6)?Å] consolidate the crystal packing.

| S-EPMC4257188 | 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

2,2-Diphenyl-N-{[2-(tri-fluoro-meth-yl)phen-yl]carbamo-thio-yl}acetamide.

Project description:The title mol-ecule, C22H17F3N2OS, adopts a trans-cis conformation with respect to the positions of the carbonyl and tri-fluoro-methyl-benzene groups against the thio-carbonyl group across the C-N bonds. The mol-ecular structure is stabilized by an intra-molecular N-H?O hydrogen bond with an S(6) ring motif. The tri-fluoro-methyl-substituted benzene ring forms dihedral angles of 66.05?(9) and 47.19?(9)° with the terminal phenyl rings and is twisted from the O=C-N-(C=S)-N carbonyl-thio-urea plane [maximum deviation = 0.0535?(12)?Å], making a dihedral angle of 63.59?(8)°. In the crystal, N-H?O and C-H?F hydrogen bonds link the mol-ecules into a layer parallel to the bc plane. A C-H?? inter-action is also observed.

| S-EPMC3793754 | biostudies-literature

Crystal structures of 3-fluoro-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide, 3-bromo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide and 3-iodo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide.

Project description:In the title compounds, C14H9F4NO, (I), C14H9BrF3NO, (II), and C14H9F3INO, (III), the two benzene rings are inclined to one another by 43.94?(8)° in mol-ecule A and 55.66?(7)° in mol-ecule B of compound (I), which crystallizes with two independent mol-ecules in the asymmetric unit, but by only 10.40?(12)° in compound (II) and 12.5?(2)° in compound (III). In the crystals of all three compounds, N-H?O hydrogen bonds link the mol-ecules to form chains propagating along the a-axis direction for (I), and along the b-axis direction for (II) and (III). In the crystal of (I), -A-B-A-B- chains are linked by C-H?O hydrogen bonds, forming layers parallel to (010). Within the layers there are weak offset ?-? inter-actions present [inter-centroid distances = 3.868?(1) and 3.855?(1)?Å]. In the crystals of (II) and (III), the chains are linked via short halogen-halogen contacts [Br?Br = 3.6141?(4)?Å in (II) and I?I = 3.7797?(5)?Å in (III)], resulting in the formation of ribbons propagating along the b-axis direction.

| S-EPMC4908555 | biostudies-literature

4-[(1H-Benzotriazol-1-yl)meth-yl]benzo-nitrile.

Project description:In the mol-ecule of the title compound, C(14)H(10)N(4), which was prepared by reaction of benzotriazole with 4-(bromo-meth-yl)benzonitrile in alkaline solution, the dihedral angle between the benzotriazole and benzene ring systems is 69.03?(6)°.

| S-EPMC2961422 | 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

Crystal structure of 3-amino-1-(4-meth-oxy-phen-yl)-1H-benzo[f]chromene-2-carbo-nitrile.

Project description:In the title compound, C21H16N2O2, the meth-oxy-benzene ring is almost perpendicular to the mean plane of the naphthalene ring system, making a dihedral angle of 83.62 (5)°. The 4H-pyran ring fused with the naphthalene ring system is almost planar [maximum deviation = 0.033 (1) Å]. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H⋯N hydrogen bonds. N-H⋯O hydrogen bonds connect the dimers, forming a helical supra-molecular chain along the a-axis direction. The crystal packing also features C-H⋯π inter-actions.

| S-EPMC4518947 | biostudies-literature

9-[4-(Azido-meth-yl)phen-yl]-9H-carbazole-3-carbo-nitrile.

Project description:In the title compound C20H13N5, the dihedral angle between the carbazole ring system (r.m.s. deviation = 0.027?Å) and the pendant benzene ring is 55.08?(6)°. One of the azide N atoms is disordered over two positions in a 0.65?(2):0.35?(2) ratio. In the crystal, aromatic ?-? stacking is observed [minimum centroid-centroid separation = 3.6499?(13)?Å] as well as inversion-dimers connected by pairs of weak C-H?? inter-actions.

| S-EPMC3998346 | biostudies-literature

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

3-Amino-4-(1,3-benzoxazol-2-yl)-5-(cyclo-hexyl-amino)-thio-phene-2-carbo-nitrile.

Project description:In the title compound, C18H18N4OS, the cyclo-hexyl ring adopts a chair conformation. The other rings of this compound lie almost in the same plane, with a mean deviation of 0.03?(2)?Å from the least-squares plane defined by the 14 constituent atoms. There are intra-molecular N-H?N and N-H?O hydrogen bonds, as well as inter-molecular N-H?N hydrogen bonds, which link the mol-ecules into centrosymmetric dimers.

| S-EPMC3793821 | 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