Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diethyl [(2,5-di-iodo-4-methyl-phen-yl)meth-yl]phospho-nate.

ABSTRACT: The title compound, C₁₂H₁₇I₂O₃P, was prepared in three steps from p-xylene. Heterodimers between nearly identical mol-ecules are connected via three hydrogen bonds from benzylic and ester methyl-ene groups to phospho-nate. The dimers form chains along the a-axis direction, stabilized by C-H⋯O bridges.

SUBMITTER: Schollmeyer D

PROVIDER: S-EPMC9462347 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diethyl [(2,5-di-iodo-4-methyl-phen-yl)meth-yl]phospho-nate.

Schollmeyer Dieter D Sadovski Oleg O Detert Heiner H

IUCrData 20210630 Pt 6

The title compound, C12H17I2O3P, was prepared in three steps from p-xylene. Heterodimers between nearly identical mol-ecules are connected via three hydrogen bonds from benzylic and ester methyl-ene groups to phospho-nate. The dimers form chains along the a-axis direction, stabilized by C-H⋯O bridges. ...[more]

PMID: 36337324

Similar Datasets

Diethyl pyrazine-2,5-dicarboxyl-ate.

Project description:The mol-ecule of the title compound, C(10)H(12)N(2)O(4), is located around an inversion center. The carboxyl-ate groups are twisted slightly with respect to the pyrazine ring, making a dihedral angle of 2.76 (19)°. In the crystal, mol-ecules are stacked along the c axis via weak C-H⋯O hydrogen bonds.

| S-EPMC3394027 | biostudies-literature

Diethyl 2,5-diphenyl-furan-3,4-dicarboxyl-ate.

Project description:In the title compound, C(22)H(20)O(5), the substituted benzene rings are twisted away from the furan ring, making dihedral angles of 54.91 (14) and 20.96 (15)° with the furan ring. The dihedral angle between the two benzene rings is 46.89 (13)°. One ethyl group of one eth-oxy-carbonyl unit is disordered over two sets of sites with occupancies of 0.56 (12) and 0.44 (12). In the crystal, weak intra-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains along the c axis.

| S-EPMC3011628 | biostudies-literature

Crystal structure of tris{N,N-diethyl-N′-[(4-nitrophenyl)(oxo)methyl]carbamimidothioato}cobalt(III)

Project description: Not available

| S-EPMC11223689 | biostudies-literature

Diethyl trans-2,5-bis-(4-methoxy-benzyl-sulfan-yl)-1,4-dimethyl-3,6-dioxopiperazine-2,5-carboxyl-ate.

Project description:The title compound, C(28)H(34)N(2)O(8)S(2), was synthesized as part of a project to develop synthetic routes to analogues of sporidesmins, a class of secondary metabolite produced by the filamentous fungi Chaetomium and Pithomyces sp. The complete molecule is generated by crystallographic inversion symmetry: the methoxy group is essentially coplanar with the benzene ring to which it is bonded, a mean plane fitted through the non-H atoms of the aromatic ring and the meth-oxy group having an r.m.s. deviation of 0.0140 Å. Similarly, the ester group is also essentially planar (r.m.s. deviation of a plane fitted through all non-H atoms is 0.0101 Å). There is only one independent C-H⋯O inter-action, which links together adjacent mol-ecules into a two-dimensional sheet in the bc plane.

| S-EPMC2969498 | biostudies-literature

Diethyl 3,4-bis-(2,5-dimethoxy-benz-yl)thieno[2,3-b]thio-phene-2,5-di-car-boxylate.

Project description:In the title compound, C(30)H(32)O(8)S(2), the dihedral angle between the two benzene rings is 18.8 (1)°. The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O hydrogen bonds. In the crystal structure, the mol-ecules are linked via weak inter-molecular C-H⋯O hydrogen bonds and π-π inter-actions between two benzene rings [centroid-centroid distance = 3.672 (1) Å].

| S-EPMC2971147 | biostudies-literature

Diethyl 3,4-dimethyl-thieno[2,3-b]thio-phene-2,5-dicarboxyl-ate.

Project description:In the title compound, C14H16O4S2, the thieno[2,3-b]thio-phene ring systems are planar [maximum deviation = 0.008 (2) Å]. The mol-ecular conformation is stabilized by intra-molecular C-H⋯O hydrogen bonds, while the crystal packing is stabilized by C-H⋯O, C-H⋯π and π-π stacking [centroid-centroid distance = 3.6605 (14) Å] inter-actions, which lead to supra-molecular layers in the ab plane.

| S-EPMC3588935 | biostudies-literature

Diethyl 2,5-bis-[(E)-2-furylmethyl-ene-amino]thio-phene-3,4-dicarboxyl-ate.

Project description:The title compound, C(20)H(18)N(2)O(6)S, crystallizes as two independent mol-ecules that are disposed about a pseudo-inversion center (1/2, 1/4, 1/8). The mean planes of the two terminal furyl rings are twisted with respect to the central thio-phene ring by 7.33 (4) and 21.74 (5)° in one mol-ecule, and by 6.91 (4) and 39.80 (6)° in the other.

| S-EPMC2960980 | biostudies-literature

Diethyl 3,4-bis(acetoxy-meth-yl)thieno[2,3-b]thio-phene-2,5-dicarboxyl-ate.

Project description:In the title compound, C(18)H(20)O(8)S(2), the dihedral angle between the two thio-phene rings is 2.33 (7)°. The methyl C atoms of the ester groups are disordered over two positions; the site-occupancy factors of the terminal methyl C atoms are 0.632 (18):0.368 (18) and 0.623 (17):0.377 (17). The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O inter-actions and the crystal structure is stabilized through weak inter-molecular C-H⋯O inter-actions.

| S-EPMC2970297 | biostudies-literature

Diethyl 2,5-bis-[(1E)-(1H-pyrrol-2-yl-methyl-idene)amino]-thio-phene-3,4-dicarboxyl-ate.

Project description:In the crystal structure of the title compound, C(20)H(20)N(4)O(4)S, the azomethine group adopt E conformations. The pyrrole units are twisted by 10.31 (4) and 18.90 (5)° with respect to the central thio-phene ring. The three-dimensional network is close packed and involves N-H⋯O, N-H⋯N, C-H⋯N and C-H⋯O hydrogen bonding.

| S-EPMC3200839 | biostudies-literature

Diethyl 3-amino-4-[(triphenyl-phosphor-anyl-idene)amino]thieno[2,3-b]thio-phene-2,5-dicarboxyl-ate.

Project description:The asymmetric unit of the title compound, C(30)H(27)N(2)O(4)PS(2), consists of two crystallographically independent mol-ecules. The thieno[2,3-b]thio-phene ring systems are planar. One of the terminal ethyl groups is disordered over two positions; the site occupancy factors are ca 0.7 and 0.3. The crystal structure is stabilized by N-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC2961838 | 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