Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-{[2-meth-oxy-5-(tri-fluoro-meth-yl)phen-yl]iminomethyl}-4-nitro-phenol.

ABSTRACT: In the title compound, C15H11F3N2O4, the N=C bond of the central imine group adopts an E conformation. The dihedral angle between two benzene rings is 6.2 (2)°. There is an intra-molecular bifurcated O-H⋯(N,O) hydrogen bond with S(6) and S(9) ring motifs. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds into a helical chain along the 31 screw axis parallel to c. The -CF3 group shows rotational disorder over two sites, with occupancies of 0.39 (2) and 0.61 (2).

SUBMITTER: Karadayı N

PROVIDER: S-EPMC4518952 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-[(4-Meth-oxy-2-nitro-phen-yl)imino-meth-yl]phenol.

Project description:The crystal structure of the title compound, C(14)H(12)N(2)O(4), contains four crystallographically independent mol-ecules in the asymmetric unit. All the mol-ecules have similar conformations; the dihedral angles between the aromatic rings are 33.1?(1), 33.76?(9), 31.41?(9) and 32.56?(10)°. Intra-molecular O-H?N hydrogen bonds form S(6) ring motifs in each molecule. In the crystal, there are two pairs of pseudo-inversion-related mol-ecules. Along the c axis, mol-ecules are stacked with ?-? inter-actions between the 2-hy-droxy-phenyl and 4-meth-oxy-2-nitro-phenyl rings [centroid-centroid distances = 3.5441?(12)-3.7698?(12)?Å].

| S-EPMC3414359 | 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 π-π 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

Crystal structures of potassium tri-fluorido-(4-meth-oxy-phen-yl)borate and potassium tri-fluorido(4-fluoro-phen-yl)borate.

Project description:The title compounds, K(+)·C7H7BF3O(-), (I), and K(+)·C6H4BF4 (-), (II), are mol-ecular salts containing para-substituted phenyl-tri-fluorido-borate anions. In each compound, the B atom adopts a distorted tetra-hedral BCF3 geometry. Despite their different compositions and space groups, the irregular KF8 coordination polyhedra of the potassium cations in the structures are almost identical. These polyhedra share faces and edges, generating infinite (010) layers in (I) and infinite (001) layers in (II). In (I), adjacent layers are stacked in an AAA… fashion, whereas in (II), they are stacked in an ABAB… sequence.

| S-EPMC4158529 | biostudies-literature

(E)-2-[(3-Fluoro-phen-yl)imino-meth-yl]-4-(trifluoro-meth-oxy)phenol.

Project description:The title compound, C(14)H(9)F(4)NO(2), is a Schiff base which adopts the phenol-imine tautomeric form in the solid state. The H atom is located on the hydr-oxy O atom rather than on the N atom. This H atom is involved in a strong intra-molecular O-H?N hydrogen bond. The mol-ecule is almost planar, the angle between the benzene rings being 2.14?(13)°.

| S-EPMC2983675 | biostudies-literature

2-Eth-oxy-4-{[(2-nitro-phen-yl)hydrazono]meth-yl}phenol.

Project description:The title compound, C(15)H(15)N(3)O(4), a Schiff base, was obtained from a condensation reaction of 3-eth-oxy-4-hydroxy-benzaldehyde and 2-nitro-phenyl-hydrazine. The mol-ecule is approximately planar, the largest deviation from the mean plane being 0.1449?(16)?Å. An intramolecular N-H?O inter-action is also present. In the crystal, inter-molecular O-H?O hydrogen bonds link the mol-ecules, forming chain parallel to the b axis.

| S-EPMC2970177 | biostudies-literature

(E)-4-[(3,5-Dimethyl-phen-yl)imino-meth-yl]-2-meth-oxy-3-nitro-phenol.

Project description:The mol-ecule of the title compound, C(16)H(16)N(2)O(4), exists in the E configuration with respect to the central C=N double bond. The dihedral angle between the two benzene rings is 2.17?(9)?Å. In the crystal, mol-ecules are linked via O-H?N hydrogen bonds into chains that propagate along the b-axis direction. There is also ?-? stacking of inversion-related mol-ecules, with inter-planar spacings of 3.479?(5)?Å and ring centroid-centroid distances of 3.876?(4)?Å.

| S-EPMC3254553 | biostudies-literature

Crystal structure, Hirshfeld surface analysis and DFT studies of 4-methyl-2-({[4-(tri-fluoro-meth-yl)phen-yl]imino}-meth-yl)phenol.

Project description:The title compound, C15H12F3NO, crystallizes with one mol-ecule in the asymmetric unit. The configuration of the C=N bond is E and there is an intra-molecular O-H⋯N hydrogen bond present, forming an S(6) ring motif. The dihedral angle between the mean planes of the phenol and the 4-tri-fluoro-methyl-phenyl rings is 44.77 (3)°. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, forming polymeric chains extending along the a-axis direction. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from C⋯H/H⋯C (29.2%), H⋯H (28.6%), F⋯H/H⋯F (25.6%), O⋯H/H⋯O (5.7%) and F⋯F (4.6%) inter-actions. The density functional theory (DFT) optimized structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. The crystal studied was refined as an inversion twin.

| S-EPMC7405564 | biostudies-literature

Crystal structure of 2-{[(naphthalen-1-yl)oxy]meth-yl}-5-(2,4,5-tri-fluoro-phen-yl)-1,3,4-oxa-diazole.

Project description:In the title compound C19H11F3N2O2, the oxa-diazole ring and the naphthalene ring system are approximately planar (r.m.s. deviations of 0.001 and 0.020 Å, respectively) and the oxa-diazole ring makes dihedral angles of 13.11 (1) and 7.59 (1)° with the naphthalene ring system and the tri-fluoro-phenyl ring, respectively. In the crystal, C-H⋯N hydrogen bonds link mol-ecules into chains along the a-axis direction, while C-H⋯F contacts form additional chains along the ac diagonal. These contacts generate sheets of mol-ecules approximately parallel to the (011) plane.

| S-EPMC4350736 | biostudies-literature

1-(4-Meth-oxy-phen-yl)-2-[4-(tri-fluoro-meth-yl)phen-yl]-1H-phenanthro[9,10-d]imidazole.

Project description:In the title compound, C29H19F3N2O, a phenanthroline-fused imidazole tetra-cyclic system, the fused benzene rings deviate slightly from the central ring and make dihedral angles with this ring of 3.47 (8) and 3.05 (8)°. The tri-fluoro-methyl-phenyl ring is roughly coplanar with the phenanthroline-fused imidazole tetra-cyclic system [dihedral angle = 11.02 (6)°], while the meth-oxy-phenyl ring is almost perpendicular [dihedral angle = 87.65 (6)°]. There are intra-molecular C-H ⋯π inter-actions involving the meth-oxy-phenyl ring and the central phenanthroline ring, as well as an inter-molecular C-H⋯π inter-action involving the phenanthroline ring. In addition, there is an inter-molecular π-π inter-action involving the central phenanthroline ring and the tri-fluoro-methyl-phenyl ring [centroid-centroid distance = 3.685 (2) Å], as well as C-H⋯N inter-actions linking the mol-ecules into dimers.

| S-EPMC3793785 | biostudies-literature

2-{[3-Chloro-4-(4-chloro-phen-oxy)phen-yl]imino-meth-yl}-4-nitro-phenol.

Project description:In the title compound, C19H12Cl2N2O4, the imine bond length of 1.257 (6) Å is typical of a double bond. The dihedral angle between the para-nitro benzene ring and the central benzene ring is 12.06 (3)° and that between the central benzene and the para-chloro benzene ring is 73.81 (2)°. An intra-molecular O-H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked together by two pairs of C-H⋯O interactions (to the same O atom acceptor), forming inversion dimers. A short Cl⋯Cl contact [3.232 (4) Å] is observed.

| S-EPMC3685046 | 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