Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Dimethyl 3,3'-di-meth-oxy-biphenyl-4,4'-di-carboxyl-ate.

ABSTRACT: In the title compound, C18H18O6, the biphenyl moiety is twisted with a dihedral angle of 29.11?(10)°. The carbometh-oxy groups form C-C-C-O torsion angles of -18.3?(3) and -27.7?(3)° with the attached rings, as a result of steric hindrances from the nearby meth-oxy groups. In the absence of stacking inter-actions and with no H?O contacts shorter than 2.7?Å, the packing is dominated by weaker van der Waals inter-actions.

SUBMITTER: Lundvall F

PROVIDER: S-EPMC3998533 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Dimethyl 3,3'-di-meth-oxy-biphenyl-4,4'-di-carboxyl-ate.

Lundvall Fredrik F Wragg David Stephen DS Dietzel Pascal D C PD Fjellvåg Helmer H

Acta crystallographica. Section E, Structure reports online 20140315 Pt 4

In the title compound, C18H18O6, the biphenyl moiety is twisted with a dihedral angle of 29.11 (10)°. The carbometh-oxy groups form C-C-C-O torsion angles of -18.3 (3) and -27.7 (3)° with the attached rings, as a result of steric hindrances from the nearby meth-oxy groups. In the absence of stacking inter-actions and with no H⋯O contacts shorter than 2.7 Å, the packing is dominated by weaker van der Waals inter-actions. ...[more]

PMID: 24826151

Similar Datasets

Crystal structure of dimethyl 4,4'-di-meth-oxy-biphenyl-3,3'-di-carboxyl-ate.

Project description:In the title compound, C18H18O6, the benzene rings are coplanar due to the centrosymmetric nature of the mol-ecule, with an inversion centre located at the midpoint of the C-C bond between the two rings. Consequently, the methyl carboxyl-ate substituents are oriented in a trans fashion with regards to the bond between the benzene rings. The methyl carboxyl-ate and meth-oxy substituents are rotated slightly out of plane relative to their parent benzene rings, with dihedral and torsion angles of 18.52 (8) and -5.22 (15)°, respectively. The shortest O⋯H contact between neighbouring mol-ecules is about 2.5 Å. Although some structure-directing contributions from C-H⋯O hydrogen-bonding inter-actions are possible, the crystal packing seems primarily directed by weak van der Waals forces.

| S-EPMC4778817 | biostudies-literature

Dimethyl 2,2'-di-nitro-biphenyl-4,4'-di-carboxyl-ate.

Project description:The title compound, C16H12N2O8, exhibits two near-planar aromatic ester groups with ar-yl-ester dihedral angles of 2.1 (2) and 4.2 (3)°. The dihedral angle between the aromatic rings is 58.0 (1)°. The two nitro groups are tilted slightly from the plane of the aromatic rings, making dihedral angles of 14.1 (1) and 8.2 (2)°. In the crystal, mol-ecules are connected by weak C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3998396 | biostudies-literature

Dimethyl 2-amino-biphenyl-4,4'-di-carboxyl-ate.

Project description:The title compound, C16H15NO4, exhibits two near-planar aromatic ester groups with a maximum aryl-ester torsion angle of 1.9?(2)°. The dihedral angle between the benzene rings is 44.7?(1)°. In the crystal, N-H?O hydrogen bonding is observed along with C-H?O contacts, forming chanins along [101]. No ?-? inter-actions were noted between the benzene rings.

| S-EPMC3648318 | biostudies-literature

Dimethyl 2-nitro-biphenyl-4,4'-di-carboxyl-ate.

Project description:The title compound, C16H13NO6, exhibits a biphenyl unit with a dihedral angle between the two aryl rings of 56.01 (5)°. The two ester groups vary slightly from planarity, with ar-yl-ester dihedral angles of 4.57 (5) and 16.73 (5)°. The nitro group is turned from the aromatic unit with an ar-yl-nitro dihedral angle of 48.66 (4)°. In the crystal, mol-ecules are connected by weak C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3998483 | biostudies-literature

Hexaaqua-cobalt(II) 3,3'-dicarb-oxy-biphenyl-4,4'-dicarboxyl-ate.

Project description:In the crystal structure of the title compound, [Co(H(2)O)(6)](C(16)H(8)O(8)), both the cation and anion are centrosymmetric. The Co cation displays a CoO(6) octa-hedral geometry formed by six water mol-ecules. In the anion, the two carboxyl groups are oriented at dihedral angles of 4.8?(5) and 10.4?(7)° with respect to the benzene ring. Very strong O-H?O hydrogen bonds between the protonated and deprotonated carboxylate groups occur. Neighbouring cations and anions are connected through O-H?O hydrogen bonds into a three-dimensional supra-molecular structure.

| S-EPMC3007239 | biostudies-literature

7,7',8,8'-Tetra-meth-oxy-4,4'-dimethyl-3,3'-bicoumarin.

Project description:In the crystal structure, the title compound, C(24)H(22)O(8), lies on a twofold rotation axis and the asymmetric unit comprises one half-mol-ecule. The dihedral angle formed by the coumarin unit with the symmetry-related part is 74.78?(14)°. One of the meth-oxy groups attached to the coumarin unit is considerably twisted, making an angle of 87.17?(17)° with respect to the coumarin unit; the other is twisted by 0.66?(19)°. No classical hydrogen bonds are found in the sturcture; only a weak C-H?? inter-action and short intra-molecular O?O contacts [2.683?(2)-2.701?(2)?Å] are observed.

| S-EPMC2969639 | biostudies-literature

Dimethyl biphenyl-4,4'-dicarboxyl-ate.

Project description:The asymmetric unit of the title compound, C(16)H(14)O(4), consists of one half-mol-ecule of an essentially planar biphenyl-dicarboxylic acid ester, with the complete molecule generated by an inversion centre. The maximum deviation from a least-squares plane through all non-H atoms occurs for the peripheric methyl groups and amounts to 0.124?(2)?Å. The solid represents a typical mol-ecular crystal without classical hydrogen bonds. The shortest inter-molecular contacts do not differ significantly from the sum of the van der Waals radii of the atoms involved.

| S-EPMC2969505 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 4,4'-di-meth-oxy-biphenyl-3,3',5,5'-tetra-carb-oxy-lic acid dihydrate.

Project description:In the crystal of the title compound, C18H14O10·2H2O, the arene rings of the biphenyl moiety are tilted at an angle of 24.3 (1)°, while the planes passing through the carboxyl groups are rotated at angles of 8.6 (1) and 7.7 (1)° out of the plane of the benzene ring to which they are attached. The crystal structure is essentially stabilized by O-H⋯O bonds. Here, the carboxyl groups of neighbouring host mol-ecules are connected by cyclic R 2 2(8) synthons, leading to the formation of a three-dimensional network. The water mol-ecules in turn form helical supra-molecular strands running in the direction of the crystallographic c-axis (chain-like water clusters). The second H atom of each water mol-ecule provides a link to a meth-oxy O atom of the host mol-ecule. A Hirshfeld surface analysis was performed to qu-antify the contributions of the different inter-molecular inter-actions, indicating that the most important contributions to the crystal packing are from H⋯O/O⋯H (37.0%), H⋯H (26.3%), H⋯C/C⋯H (18.5%) and C⋯O/O⋯C (9.5%) inter-actions.

| S-EPMC10993599 | biostudies-literature

3,3'-[Biphenyl-4,4'-diylbis(-oxy)]diphthalic acid.

Project description:In the title mol-ecule, C(28)H(18)O(10), the two central benzene rings form a dihedral angle of 31.0?(1)°. In the phthalic acid fragments, the carb-oxy groups in the meta positions are approximately coplanar with the attached benzene rings, being inclined to their planes at 2.7?(1) and 10.3?(1)°, while the carb-oxy groups in the ortho positions are twisted from the benzene ring planes by 83.5?(1) and 75.4?(1)°. In the crystal, O-H?O hydrogen bonds link the mol-ecules into layers parallel to the bc plane. Weak C-H?O hydrogen bonds and ?-? inter-actions between the aromatic rings [centroid-centroid distance = 3.7674?(3)?Å] further consolidate the crystal packing.

| S-EPMC3254545 | biostudies-literature

Diethyl 4-(biphenyl-4-yl)-2,6-dimethyl-1,4-di-hydro-pyridine-3,5-di-carboxyl-ate.

Project description:The title compound, C25H27NO4, has a flattened di-hydro-pyridine ring. The benzene and phenyl rings are synclinal to one another, forming a dihedral angle of 49.82?(8)°; the axis of the biphenyl rings makes an 81.05?(9)° angle to the plane of the di-hydro-pyridine ring. In the crystal, N-H?O hydrogen bonds link the mol-ecules into chain motifs running along the a-axis direction. The chains are cross-linked by C-H?O inter-actions, forming sheet motifs running slightly off the (110) plane, together with an intermolecular interaction between head-to tail biphenyl groups, thus making the whole crystal packing a three-dimensional network. Intra-molecular C-H?O hydrogen bonds are also observed.

| S-EPMC4120632 | 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