Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Redetermination of 1,4-dimethoxy-benzene.

ABSTRACT: The structure of the centrosymmetric title compound, C(8)H(10)O(2), originally determined by Goodwin et al. [Acta Cryst.(1950), 3, 279-284], has been redetermined to modern standards of precision to aid in its use as a model compound for (13)C chemical-shift tensor measurements in single-crystal NMR studies. In the crystal structure, a C-H?O inter-action helps to establish the packing.

SUBMITTER: Iuliucci R

PROVIDER: S-EPMC2968136 | biostudies-other | 2009 Jan

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Redetermination of 1,4-dimethoxy-benzene.

Iuliucci Robbie R Hoop Cody L CL Arif Atta M AM Harper James K JK Pugmire Ronald J RJ Grant David M DM

Acta crystallographica. Section E, Structure reports online 20090108 Pt 2

The structure of the centrosymmetric title compound, C(8)H(10)O(2), originally determined by Goodwin et al. [Acta Cryst.(1950), 3, 279-284], has been redetermined to modern standards of precision to aid in its use as a model compound for (13)C chemical-shift tensor measurements in single-crystal NMR studies. In the crystal structure, a C-H⋯O inter-action helps to establish the packing. ...[more]

PMID: 21581867

Similar Datasets

1,4-Bis[(2,6-dimethoxy-phen-yl)ethyn-yl]benzene.

Project description:The title compound, C(26)H(22)O(4), is a derivative of 1,4-bis-(phenyl-ethyn-yl)benzene substituted by four meth-oxy groups at the terminal benzene rings. The asymmetric unit consists of two half-molecules; one centrosymmetric molecule is planar but the other is non-planar, with dihedral angles of 67.7?(1)° between the central benzene ring and the terminal benzene rings. In the crystal structure, mol-ecules form a zigzag mol-ecular network due to ?-? [the inter-planar and centroid-centroid distances between the benzene rings are 3.50?(1) and 3.57?(1)?Å, respectively] and C-H?? inter-actions (2.75?Å). Introduction of the four meth-oxy groups results in the supra-molecular architecture.

| S-EPMC2961624 | biostudies-literature

1,4-Bis[(3,5-dimethoxy-phen-yl)ethyn-yl]benzene.

Project description:The title compound, C(26)H(22)O(4), is a derivative of 1,4-bis-(phenyl-ethyn-yl)benzene substituted by four meth-oxy groups on the terminal benzene rings. The mol-ecule is almost planar with an r.m.s. deviation of 0.266?Å. The dihedral angles between the two terminal benzene rings and the central benzene ring are 7.96?(6) and 13.32?(7)°. In the crystal structure, mol-ecules aggregate via C-H?O inter-actions, forming mol-ecular tapes along the a axis, which aggregate to form a herring-bone structure.

| S-EPMC2968219 | biostudies-other

2-Iodo-1,3-dimethoxy-benzene.

Project description:Crystals of the title compound, C(8)H(9)IO(2), were obtained from a dimethyl sulfoxide solution of 2,6-dimethoxy-benzoic acid and iodo-benzene diacetate under a nitro-gen atmosphere at 353?K. In the crystal structure, mol-ecules are linked by weak C-H?? inter-actions, generating inter-penetrating one-dimensional chains of perpendicularly oriented mol-ecules extending along [011] and [01]. Chains are also formed through non-bonding C-I?? contacts extending in the same directions, projecting a zigzag motif in view down [100]. The I?Cg distance is 3.695?(2)?Å and the C-I?Cg angle is 164.17?(14)°. The mol-ecular symmetry m coincides with the mirror plane of the space group Cmc2(1), resulting in a half-mol-ecule in the asymmetric unit (Z' = ½).

| S-EPMC2977187 | biostudies-literature

Redetermination of 2,6-dimethoxy-benzoic acid.

Project description:The crystal structure of the title compound, C(9)H(10)O(4), was first reported by Swaminathan, Vimala & Lotter [Acta Cryst. (1976), B32, 1897-1900]. It has been re-examined, improving the precision of the derived geometric parameters. The asymmetric unit comprises a non-planar independent mol-ecule, as the meth-oxy substituents force the carb-oxy group to be twisted away from the plane of the aromatic ring by 56.12?(9)°. Due to the anti-planar conformation adopted by the OH group, the mol-ecular components do not form the conventional dimeric units, but are associated in the crystal in chains stabilized by linear O-H?O hydrogen bonds, involving the OH groups and the carbonyl O atoms, which form C(3) motifs.

| S-EPMC2968263 | biostudies-other

1-Bromo-2-chloro-4,5-dimethoxy-benzene.

Project description:The two meth-oxy groups of the title compound, C(8)H(8)BrClO(2), are approximately coplanar with the benzene ring, the dihedral angles in all four mol-ecules in the asymmetric unit ranging from of 0.9?(3) to 12.3?(3)°. All four independent mol-ecules are disordered by different amounts about non-crystallographic twofold axes which nearly superimpose the Cl and Br sites.

| S-EPMC2984005 | biostudies-literature

1-Bromo-2,3,6-trichloro-4,5-dimethoxy-benzene.

Project description:The halogen atoms of the title compound, C(8)H(6)BrCl(3)O(2), are located within the plane of the benzene ring [r.m.s. deviation = 0.036?(11)?Å]. The two meth-oxy groups are twisted out of this plane, with dihedral angles of 84.7?(3) and 68.5?(3)°, and point in opposite directions. The structure is disordered by a non-crystallographic twofold rotation which superimposes Cl and Br at two of the halogen sites. The refined occupancies for the major and minor components are 0.517?(2) and 0.483?(2).

| S-EPMC2979667 | biostudies-literature

1-Bromo-4-chloro-2,5-dimethoxy-benzene.

Project description:The mol-ecule of the title compound, C(8)H(8)BrClO(2), sits on a crystallographic inversion centre, which ensures that the halogen sites are disordered, with exactly 50% Br and 50% Cl at each halogen site. The inversion renders the two meth-oxy groups equivalent. These groups lie almost in the plane of the aromatic ring system, making dihedral angles of 8.8?(4)° to the ring.

| S-EPMC2979742 | biostudies-literature

1,2-Bis(bromo-meth-yl)-4,5-dimethoxy-benzene.

Project description:Colourless crystals of the title compound, C(10)H(12)Br(2)O(2), were synthesized from 1,2-dimethoxy-benzene. The crystal structure is stabilized by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2969947 | biostudies-literature

Redetermination of trans-cyclo-hexane-1,4-diammonium dichloride.

Project description:A redetermination of the crystal structure of the title compound, C(6)H(16)N(2) (2+)·2Cl(-), was undertaken. All atomic coordinates including those of the H atoms were refined freely. The cation is located on a centre of symmetry. Important for the crystal structure are wavy hydrogen-bonded layers that are formed by ammonium groups and chloride anions, giving hydrogen-bonded rings.

| S-EPMC2915284 | biostudies-literature

N-(2,5-Dimethoxy-phen-yl)-4-nitro-benzene-sulfonamide.

Project description:The title compound, C(14)H(14)N(2)O(6)S, is an inter-mediate for the synthesis of ?-3-adrenergic receptor agonists. The two meth-oxy groups are approximately coplanar with the attached benzene ring [C-O-C-C = -2.7?(4) and 9.4?(4)°]. The dihedral angle between the two aromatic rings is 67.16?(12)°. An intra-molecular N-H?O hydrogen bond is observed. In the crystal, mol-ecules are linked into chains along the c axis by C-H?O hydrogen bonds.

| S-EPMC2977360 | 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