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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

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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 π-π inter-actions between symmetry-related benzene rings are beyond 4 Å.

| S-EPMC3998399 | biostudies-literature

6-(4-Amino-phen-yl)-4-(4-eth-oxy-phen-yl)-2-meth-oxy-nicotinonitrile.

Project description:In the title mol-ecule, C(21)H(19)N(3)O(2), the central pyridine ring makes dihedral angles of 14.46 (9) and 34.67 (8)° with the 4-amino- and 4-eth-oxy-substituted benzene rings, respectively. The eth-oxy group is essentially coplanar with the attached benzene ring [C-O-C-C torsion angle = 178.70 (16)°] as is the meth-oxy group with the pyridine ring [C-O-C-N torsion angle = -3.0 (3)°]. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds into chains along [201]. Weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions are also present.

| S-EPMC3435837 | biostudies-literature

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