Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1-meth-oxy-pyrene.

ABSTRACT: The title compound, C17H12O, crystallized with three independent mol-ecules (A, B and C) in the asymmetric unit. In the crystal, the three independent mol-ecules are linked by ?-? inter-actions [centroid-centroid distances = 3.551?(3)-3.977?(2)?Å], which lead to the formation of trimers. Between the trimers there are a number of C-H?? inter-actions generating a laminar arrangement parallel to (010). The meth-oxy-methyl group in mol-ecule A is disordered over two sets of sites, with an occupancy ratio of 0.56?(9):0.44?(9).

SUBMITTER: Morales-Espinoza EG

PROVIDER: S-EPMC4350705 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 1-meth-oxy-pyrene.

Morales-Espinoza Eric G EG Rivera Ernesto E Reyes-Martínez Reyna R Hernández-Ortega Simón S Morales-Morales David D

Acta crystallographica. Section E, Crystallographic communications 20150228 Pt 3

The title compound, C17H12O, crystallized with three independent mol-ecules (A, B and C) in the asymmetric unit. In the crystal, the three independent mol-ecules are linked by π-π inter-actions [centroid-centroid distances = 3.551 (3)-3.977 (2) Å], which lead to the formation of trimers. Between the trimers there are a number of C-H⋯π inter-actions generating a laminar arrangement parallel to (010). The meth-oxy-methyl group in mol-ecule A is disordered over two sets of sites, with an occupancy ...[more]

PMID: 25844253

Similar Datasets

Crystal structure of 4-meth-oxy-quinazoline.

Project description:The title compound, C9H8N2O, is almost planar, with the C atom of the meth-oxy group deviating from the mean plane of the quinazoline ring system (r.m.s. deviation = 0.011?Å) by 0.068?(4)?Å. In the crystal, mol-ecules form ?-? stacks parallel to the b-axis direction [centroid-centroid separation = 3.5140?(18)?Å], leading to a herringbone packing arrangement.

| S-EPMC4257374 | 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 4-(4-meth-oxy-phen-oxy)benzaldehyde.

Project description:The title compound, C14H12O3, was synthesized via the nucleophilic addition of 4-meth-oxy-phenol to 4-fluoro-benzaldehyde. The dihedral angle between the least-squares planes of the benzene rings is 71.52 (3)° and the C-O-C angle at the central O atom is 118.82 (8)°. In the crystal, weak C-H⋯O hydrogen bonds link the molecules to generate supra-molecular layers in the bc plane. The layers are linked by weak C-H⋯π inter-actions.

| S-EPMC4719957 | biostudies-literature

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

Project description: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.

| S-EPMC4719955 | biostudies-literature

Crystal structure of 2-meth-oxy-1-nitro-naphthalene.

Project description:The asymmetric unit of the title compound, C11H9NO3, contains two mol-ecules, A and B. In mol-ecule A, the dihedral angle between the planes of the naphthalene ring system (r.m.s. deviation = 0.003 Å) and the nitro group is 89.9 (2)°, and the C atom of the meth-oxy group deviates from the naphthyl plane by 0.022 (2) Å. Equivalent data for mol-ecule B are 0.008 Å, 65.9 (2)° and -0.198 (2) Å, respectively. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, forming [100] chains of alternating A and B mol-ecules. Weak aromatic π-π stacking contacts, with a range of centroid-centroid distances from 3.5863 (9) to 3.8048 (9) Å, are also observed.

| S-EPMC4647346 | biostudies-literature

Crystal structure of bis-(4-meth-oxy-phenyl) malonate.

Project description:The complete mol-ecule of the title compound, C17H16O6, is generated by crystallographic twofold symmetry, with the central methyl-ene C atom lying on the rotation axis. The carbonyl O atom is disordered over two adjacent positions in a 0.63 (3):0.37 (3) ratio and the dihedral angle between the benzene rings in the two halves of the mol-ecule is 79.31 (12)°. In the crystal, mol-ecules are connected by C-H⋯O hydrogen bonds, generating (110) sheets. Very weak intra-sheet C-H⋯π inter-actions are also observed.

| S-EPMC4420049 | biostudies-literature

Crystal structure of 4-meth-oxy-N-phenyl-benzamide.

Project description:In the title mol-ecule, C14H13NO2, the dihedral angle between the planes of the benzene rings is 65.18 (4)°. The central amide group has about the same degree of twist with respect to both ring planes, as indicated by the dihedral angles of 34.70 (8) and 30.62 (8)° between its plane and that of the phenyl and 4-meth-oxy-benzene rings, respectively. The C atom of the meth-oxy group is close to being coplanar with its attached ring [deviation = -0.112 (2) Å]. In the crystal, mol-ecules are linked by inter-amide N-H⋯O hydrogen bonds, which generate C(4) chains propagating in the [100] direction. Adajcent mol-ecules in the chain are related by translational symmetry.

| S-EPMC4186206 | biostudies-literature

Crystal structure of 2-meth-oxy-2-[(4-meth-oxy-phen-yl)sulfan-yl]-1-phenyl-ethanone.

Project description:In the title β-thio-carbonyl compound, C16H16O3S, the adjacent meth-oxy and carbonyl O atoms are synperiplanar [the O-C-C-O torsion angle is 19.8 (4)°] and are separated by 2.582 (3) Å. The dihedral angle between the rings is 40.11 (16)°, and the meth-oxy group is coplanar with the benzene ring to which it is connected [the C-C-O-C torsion angle is 179.1 (3)°]. The most notable feature of the crystal packing is the formation of methine and methyl C-H⋯O(carbon-yl) inter-actions that lead to a supra-molecular chain with a zigzag topology along the c axis. Chains pack with no specific inter-molecular inter-actions between them.

| S-EPMC4555440 | biostudies-literature

Crystal structure of (<i>E</i>)-2,6-dimeth-oxy-4-{[(4-meth-oxy-phen-yl)imino]-meth-yl}phenol.

Project description:In the title compound, C16H17NO4, the dihedral angle between benzene rings is 72.7 (2)°. The meth-oxy groups are rotated by 2.4 (2) and -4.9 (2) (benzil-idene moiety) and by 5.6 (3)° (aniline moiety) relative to the adjacent benzene ring. In the crystal, the mol-ecules are linked into chains along [101] through C-H⋯O and O-H⋯N hydrogen bonds.

| S-EPMC6218903 | 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

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