Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3,4-di-meth-oxy-phenol.

ABSTRACT: The title compound, C8H10O3, has two planar mol-ecules in the asymmetric unit possessing mean deviations from planarity of 0.051 and 0.071 Å. In the crystal, there are two distinct infinite chains, both along [010]. The chains are formed by O-H⋯O inter-actions between the phenol and both the 3-meth-oxy and the 4-meth-oxy groups.

SUBMITTER: Mills-Robles HA

PROVIDER: S-EPMC4719955 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-Meth-oxy-3,4-diphenyl-phenol.

Project description:The title compound, C(19)H(16)O(2), was isolated as the major product after the solid-state photochemical reaction of 2-meth-oxy-4,4-diphenyl-cyclo-hexa-2,5-dienone. The dihedral angles between the central ring and pendant benzene rings are 60.76?(6) and 51.64?(6)°. The O-C vector of the meth-oxy group is almost perpendicular to the plane of the central ring as indicated by the C-C-O-C torsion angle of 94.89?(18)°. Hydrogen-bonded dimers are formed in the crystal structure via O-H?O inter-actions. The data were collected at room temperature on a Bruker SMART X2S diffractometer in the automated mode and processed manually thereafter.

| S-EPMC2980045 | biostudies-literature

Crystal structure of (E)-N-(3,4-di-meth-oxy-benzyl-idene)morpholin-4-amine.

Project description:In the title compound, C13H18N2O3, the benzene ring makes a dihedral angle of 17.19?(11)° with the least-squares plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation. In the crystal, C-H?N hydrogen bonds link the mol-ecules into supramolecular chains running along a 21 screw axis parallel to the b-axis direction. Weak C-H?? inter-actions are also observed.

| S-EPMC4186114 | biostudies-literature

Crystal structure of (E)-4,4'-(but-2-ene-1,4-di-yl)bis-(2-meth-oxy-phenol).

Project description:The title compound, C18H20O4, was synthesized via the ruthenium-catalyzed alkene methathesis dimerization of eugenol. The whole mol-ecule is generated by inversion symmetry; the center of inversion being located at the mid-point of the trans C=C bond. The phenol ring is inclined to the mean plane of the central C-C=C-C unit (r.m.s. deviation = 0.014 Å) by 68.83 (16)°. In the crystal, mol-ecules are linked via O-H⋯O hydrogen bonds, involving the hy-droxy and meth-oxy groups, forming undulating sheets parallel to (010).

| S-EPMC4518983 | biostudies-literature

Crystal structure of 2-chloro-3-(di-meth-oxy-meth-yl)-6-meth-oxy-quinoline.

Project description:The title compound, C13H14ClNO3, crystallizes with Z' = 2 in the space group Pca21, but a search for possible additional crystallographic symmetry found none. However, the crystal structure exhibits pseudosymmetry as the two independent mol-ecules are related by an approximate but non-crystallographic inversion located close to (0.38, 0.26, 1/2) in the selected asymmetric unit, and the structure exhibits partial inversion twinning. The approximate inversion relationship between the two mol-ecules in the selected asymmetric unit is clearly shown by comparison of the relevant torsion angle in the two mol-ecules; the corresponding torsion angles have similar, although not identical magnitudes but with opposite signs. The mean planes of the quinoline rings in the two independent mol-ecules are almost parallel, with a dihedral angle of only 0.16?(3)° between them, and the mutual orientation of these rings permits significant ?-? stacking inter-actions between them [centroid-centroid distances = 3.7579?(15) and 3.7923?(15)?Å]. In addition, the bimolecular aggregates which are related by translation along [010] are linked by a further ?-? stacking inter-action [centroid-centroid distance = 3.7898?(15)?Å], so forming a ?-stacked chain running parallel to [010]. However, there are no C-H?N hydrogen bonds in the structure nor, despite the number of independent aromatic rings, are there any C-H?? hydrogen bonds; hence there are no direction-specific inter-actions between adjacent ?-stacked chains.

| S-EPMC4420130 | biostudies-literature

Crystal structure of 2-(3,4-di-meth-oxy-phen-yl)-3-hy-droxy-4H-chromen-4-one.

Project description:In the title compound, C17H14O5, the dimeth-oxy-substituted benzene ring is twisted relative to the 4H-chromenon skeleton (r.m.s. deviation = 0.015?Å) by 5.2?(4)°. The C atoms of the meth-oxy groups lie close to the plane of their attached benzene ring [deviations = 0.036?(3) and 0.290?(3)Å for the meta and para substituents, respectively]. An intra-molecular O-H?O hydrogen bond closes an S(5) ring. In the cystal, inversion dimers linked by pairs of O-H?O hydrogen bonds generate R 2 (2)(10) loops and C-H?O inter-actions connect the dimers into [010] chains.

| S-EPMC4186158 | biostudies-literature

Crystal structure of benzyl (E)-2-(3,4-di-meth-oxy-benzyl-idene)hydrazine-1-carbodi-thio-ate.

Project description:The title compound, C17H18N2O2S2, synthesized via a condensation reaction between S-benzyl di-thio-carbazate and 3,4-di-meth-oxy-benzaldehyde, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. Both mol-ecules have an L-shape but differ in the orientation of the benzyl ring with respect to the 3,4-di-meth-oxy-benzyl-idine ring, this dihedral angle is 65.59?(8)° in mol-ecule A and 73.10?(8)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked via pairs of N-H?S hydrogen bonds, forming dimers with an R 2 (2)(8) ring motif. The dimers are linked via pairs of C-H?O hydrogen bonds, giving inversion dimers of dimers. These units are linked by C-H?? inter-actions, forming ribbons propagating in the [100] direction.

| S-EPMC4384544 | biostudies-literature

Crystal structure of 5-hy-droxy-methyl-2-meth-oxy-phenol.

Project description:In the title compound, C8H10O3, the hy-droxy-methyl group is twisted by 74.51 (13)° from the plane of the benzene ring to which it is connected. By contrast, the benzene and meth-oxy groups are almost coplanar, making a dihedral angle of 4.0 (2)°. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC4571386 | biostudies-literature

Crystal structure of 3-meth-oxy-2-[5-(naphthalen-1-yl)-4,5-di-hydro-1H-pyrazol-3-yl]phenol.

Project description:In the title compound, C20H18N2O2, the central pyrazoline ring has an envelope conformation with the atom substituted by the naphthalene ring as the flap. It bridges a benzene ring and a naphthalene ring system which are almost normal to one another, making a dihedral angle of 82.03?(6) °. There is an intra-molecular O-H?N hydrogen bond forming an S(6) ring motif. In the crystal, mol-ecules are linked by pairs of N-H?? inter-actions, forming inversion dimers. There are also C-H?? inter-actions present and the dimers are linked via C-H?O hydrogen bonds, forming ribbons propagating along the a-axis direction.

| S-EPMC4645021 | biostudies-literature

Crystal structure of 5-(5,6-di-hydro-benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-2-meth-oxy-phenol.

Project description:In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1].

| S-EPMC4719928 | biostudies-literature

Crystal structure of (E)-4-ethyl-2-(4-meth-oxy-benzyl-idene)-3,4-di-hydro-naphthalen-1(2H)-one.

Project description:In the title compound, C20H20O2, the exocyclic C=C double bond has an E conformation. The ethyl substituent on the cyclo-hexa-none ring is in an axial orientation. The cyclo-hexa-none ring adopts a screw-boat conformation, with the methyl-ene C atom and the C atom bearing the 4-meth-oxy-benzyl-idene group displaced from the other atoms by 0.812?(1) and 0.334?(1)?Å, respectively. The dihedral angle between the planes of the benzene rings is 42.20?(8)°. In the crystal, no directional inter-actions beyond van der Waals contacts are observed.

| S-EPMC4459325 | 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