Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of (4-meth-oxy-phen-yl)[(4-meth-oxy-phen-yl)phospho-nato]dioxidophosphate(1-) 2-amino-6-benzyl-3-eth-oxy-carbon-yl-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridin-6-ium.

ABSTRACT: The asymmetric unit of the title mol-ecular salt, C17H21N2O2S(+)·C14H15O7P2 (-), comprises two cations and two anions. Each cation features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring; in each case the hydro-pyridine ring adopts a half-chair conformation. In the anions, the dihedral angles between the aromatic rings are 64.1 (2) and 54.9 (2)°. In each case, the diphosphate groups are close to eclipsed [C-P⋯P-C pseudo-torsion angles = 11.6 (2) and -19.3 (2)°]. One of the meth-oxy groups in each anion is disordered over two orientations in a 0.539 (18):0.461 (18) ratio in one anion and 0.82 (2):0.18 (2) in the other. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the components into [100] chains. Numerous C-H⋯O inter-actions cross-link the chains into a three-dimensional network.

SUBMITTER: Mague JT

PROVIDER: S-EPMC4719942 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Bis(2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-ium) bis-(4-meth-oxy-phen-yl)di-phos-phon-ate.

Project description:The asymmetric unit of the title salt, 2C17H21N2O2S(+)·C14H14O7P2 (2-), contains half of a centrosymmetric bis-(4-meth-oxy-phen-yl)di-phospho-nate anion and one 2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyri-din-5-ium cation. In the anion, the O atoms of the di-phospho-nate group are disordered over two positions with equal occupancies. In the cation, the ethyl group is disordered over two orientations with a refined occupancy ratio of 0.753?(5):0.247?(5), and the tetra-hydro-pyridinium ring adopts a distorted half-chair conformation. In the crystal, the ions are linked by C-H?O, N-H?O and C-H?S hydrogen bonds into a three-dimensional network.

| S-EPMC3998403 | biostudies-literature

Bis[O-methyl (4-eth-oxy-phen-yl)dithio-phospho-nato-?(2) S,S']nickel(II).

Project description:In the title compound, [Ni(C9H12O2PS2)2], the Ni(II) atom resides on an inversion center and is coordinated by four S atoms [Ni-S = 2.2328?(4) and 2.2455?(3)?Å] in a distorted square-planar geometry [S-Ni-S = 88.443?(13) and 91.557?(13)°]. In the crystal, mol-ecules related by translation in [110] are linked into chains via weak C-H?O inter-actions. The crystal packing exhibits short inter-molecular S?S contacts of 3.3366?(5)?Å.

| S-EPMC3588741 | biostudies-literature

Bis[O-isopropyl (4-eth-oxy-phen-yl)dithio-phospho-nato-?(2) S,S']lead(II).

Project description:The title compound, [Pb(C11H16O2PS2)2], is a neutral four-coordinate mononuclear complex with a distorted square-pyramidal geometry of the PbS4 core. The apical Pb(II) atom of each pyramid is 1.33059?(3)?Å above the basal S4 plane. The metal atom is surrounded by two chelating dithio-phospho-nate ligands binding through the S-donor atoms. The ligands are anisobidentate as the pyramid is comprised of Pb-S bond lengths that vary substanti-ally [2.6999?(7), 2.7128?(6), 2.8877?(7) and 2.9472?(7)?Å], clearly indicating two short and two longer bond lengths. The P-S bond lengths are also paired as shorter [1.9959?(9) and 1.9877?(8)?Å] and slightly longer [2.0115?(9) and 2.0245?(9)?Å], indicating an anisobidentate nature of the ligand whereby the shorter P-S bond has more double-bond character than the other. The S-Pb-S (chelating) bond angles range from 71.841?(18) to 72.692?(19)°, whilst the Pb-S-P bond angles range from 84.70?(3) to 90.51?(3)°.

| S-EPMC3588753 | biostudies-literature

Bis[O-propyl (4-eth-oxy-phen-yl)dithio-phospho-nato-?(2) S,S']nickel(II).

Project description:The title compound, [Ni(C11H16O2PS2)2], contains a four-coordinate Ni(II) cation with an idealized square-planar geometry. The metal atom is surrounded by two chelating isobidentate dithio-phospho-nate ligands in a trans or anti configuration, binding through the S-donor atoms.

| S-EPMC3588777 | biostudies-literature

Bis[O-propan-2-yl (4-eth-oxy-phen-yl)dithio-phospho-nato-?(2) S,S']nickel(II).

Project description:The title compound, [Ni(C11H16O2PS2)2], is a neutral four-coordinate mononuclear complex with a square-planar geometry. The complex lies on an inversion center. The metal atom is surrounded by two chelating isobidentate O-propan-2-yl (4-eth-oxy-phen-yl)dithio-phospho-nate ligands in a trans configuration binding through the S-donor atoms. The Ni-S bond lengths are 2.2328?(5) and 2.2369?(5)?Å, an insignificant difference to be considered anisobidentate. The Ni?P separation is 2.8224?(5)?Å and the S-P bond lengths are 2.0035?(7) and 2.0053?(7)?Å. The S-Ni-S (chelating) and S-Ni-S (trans) bond angles are 88.321?(18) and 180°. The Ni-S-P bond angles are 83.26?(2) and 83.33?(2)°, indicating a very minor distortion from ideal square-planar geometry for the Ni atom. The P atom, however, is distorted quite significantly from an ideal tetra-hedral geometry, as reflected by the S-P-S and O-P-C bond angles of 101.93?(3) and 100.70?(7)°, respectively.

| S-EPMC3588719 | biostudies-literature

Diethyl [hydr-oxy(phen-yl)meth-yl]phospho-nate.

Project description:Mol-ecules of the title compound, C(11)H(17)O(4)P, are linked into chiral helical chains along the crystallographic b axis via O-H?O hydrogen bonds between the hydr-oxy group and an O atom of the phospho-nate group. One ethyl group is disordered over two positions; the site occupancy factors are ca 0.7 and 0.3.

| S-EPMC2961637 | biostudies-literature

Triethyl-ammonium (S)-(-)-O-[1-(2-naphth-yl)eth-yl] (4-meth-oxy-phen-yl)dithio-phospho-nate.

Project description:The crystal structure of the title compound, C(6)H(16)N(+)·C(19)H(18)O(2)PS(2) (-), consists of the dithio-phospho-nate anions and the triethyl-ammonium cations, which are linked by N-H⋯S hydrogen bonds and weak C-H⋯O hydrogen bonds. In the anion, the benzene ring is oriented with respect to the naphthalene ring system at a dihedral angle of 24.92 (5)°. In the crystal, weak C-H⋯π inter-actions also occur.

| S-EPMC3089098 | biostudies-literature

Bis[?-O-isopropyl (4-eth-oxy-phen-yl)dithio-phospho-nato-?(2) S:S']bis-{[O-iso-propyl (4-eth-oxy-phen-yl)dithio-phos-phonato-?(2) S,S']mercury(II)}.

Project description:The title compound, [Hg2(C11H16O2PS2)4], is a dinuclear complex with a distorted tetra-hedral geometry around each Hg(II) atom. Although the two Hg(II) atoms are surrounded by the same ligand, two different coordination modes are observed: one is chelating and the other bridging. The Hg-S bonds form two distinct pairs of long and short bonds. One pair includes both chelating and bridging Hg-S bonds with approximately equal bond lengths of 2.4042?(8) and 2.3997?(7)?Å, respectively. The other pair is significantly longer at 2.9361?(9) and 2.8105?(8)?Å, respectively. This pattern forms a center of inversion through the mol-ecule with an equal and opposite effect occurring at the other Hg(II) atom. The S-Hg-S angles vary widely from 76.26?(2) to 154.65?(3)°, indicative of a distorted tetra-hedral arrangement of the S atoms around the Hg(II) atom. The P-S bond lengths are 1.9681?(10) and 2.0519?(11)°, clearly indicating partial double-bond character in the former. The mol-ecule contains an inversion center situated between the two Hg(II) atoms.

| S-EPMC3588744 | biostudies-literature

Bis[5-meth-oxy-2-(meth-oxy-carbon-yl)phen-yl] methyl-phospho-nate.

Project description:In the title phospho-nate, C19H21O9P, the dihedral angle between the benzene rings is 63.33?(3)°, and the P atom has a distorted tetra-hedral geometry, with angles in the range 101.30?(6)-120.38?(6)°. No significant inter-molecular inter-actions are observed in the crystal structure, and ?-? inter-actions between symmetry-related benzene rings are beyond 4?Å.

| S-EPMC3998399 | biostudies-literature

Diethyl [hydr-oxy(2-nitro-phen-yl)-meth-yl]phospho-nate.

Project description:In the title mol-ecule, C(11)H(16)NO(6)P, the nitro group is twisted out of the mean plane of the benzene ring at 29.91?(3)°. The two ethyl groups are disordered between two orientations in the ratios 0.784?(7)/0.216?(7) and 0.733?(6)/0.267?(6). Inter-molecular O-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC2915213 | 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