Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

A second triclinic polymorph of (1-ammonio-1-phosphono-eth-yl)phospho-nate.

ABSTRACT: The asymmetric unit of the second polymorph of the title compound, C(2)H(9)NO(6)P(2), contains one mol-ecule existing as a zwitterion. The N atom of the ammonio group is protonated and one of the phospho-nic acid groups is deprotonated. Bond lengths and angles are similar in both polymorphs. Besides the differences in cell parameters, the most significant structural difference between this structure and that of the first polymorph [Dudko, Bon, Kozachkova, Tsarik & Pekhno (2008 ▶), Ukr. Khim. Zh.74, 104-106] is the presence of strong symmetric hydrogen bonds between neighbouring phospho-nate groups. H atoms involved in these hydrogen bonds are located at inversion centres and O⋯O distances are observed in the range 2.458 (5)-2.523 (5) Å. These bonds and additional O-H⋯O and N-H⋯O hydrogen bonds inter-link the mol-ecules, giving a three-dimensional supromolecular network.

SUBMITTER: Tsaryk NV

PROVIDER: S-EPMC3151912 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

A second triclinic polymorph of (1-ammonio-1-phosphono-eth-yl)phospho-nate.

Tsaryk Natalia V NV Dudko Anatolij V AV Kozachkova Alexandra N AN Pekhnyo Vasily I VI

Acta crystallographica. Section E, Structure reports online 20110618 Pt 7

The asymmetric unit of the second polymorph of the title compound, C(2)H(9)NO(6)P(2), contains one mol-ecule existing as a zwitterion. The N atom of the ammonio group is protonated and one of the phospho-nic acid groups is deprotonated. Bond lengths and angles are similar in both polymorphs. Besides the differences in cell parameters, the most significant structural difference between this structure and that of the first polymorph [Dudko, Bon, Kozachkova, Tsarik & Pekhno (2008 ▶), Ukr. Khim. Zh. ...[more]

PMID: 21837054

Similar Datasets

(R)-(1-Ammonio-eth-yl)phospho-nate.

Project description:The title compound, C(2)H(8)NO(3)P, crystallizes in its zwitterionic form H(3)N(+)CH(CH(3))PO(O(-))(OH). In the crystal, the molecules are linked by N-H⋯O and O-H⋯O hydrogen bonds.

| S-EPMC3008088 | biostudies-literature

(R)-(1-Ammonio-prop-yl)phospho-nate.

Project description:The title compound, C(3)H(10)NO(3)P, crystallizes in its zwitterionic form, H(3)N(+)CH(C(2)H(5))PO(O(-))(OH), with the asymmetric unit being composed by two of such entities (Z' = 2). The crystal packing leads to a sequence of hydro-phobic and hydro-philic layers. While the hydro-phobic layer comprises the aliphatic substituent groups, the hydro-philic one is held together by a series of strong and rather directional N(+)-H⋯O and O-H⋯O hydrogen bonds.

| S-EPMC3009303 | biostudies-literature

Methyl [hydr-oxy(phen-yl)phosphono-meth-yl]phospho-nate methanol solvate.

Project description:The title compound, C(8)H(12)O(7)P(2)·CH(4)O, is a monoesterified bis-phospho-nate (or 1-hydroxy-methyl-ene-1,1-bis-phospho-nic acid). These synthetic compounds are widely used in medicine to inhibit bone resorption in diseases like osteoporosis, and are characterized by a stable P-C-P group and are thus analogs of inorganic pyrophosphate. By masking one or several ionizable groups, introduced as phosphono-ester, it was anti-cipated the formation of prodrugs with higher lipophilicity that could facilitate the drug delivery and metabolization. Mol-ecules are paired by inter-molecular hydrogen bonds involving the phospho-nic groups. In addition, dimers are connected side-by-side, building infinite ribbons along the a-axis direction; these ribbons are cross-linked perpendicularly along the b-axis direction via a methanol solvent mol-ecule (disordered over two sites with occupancy factors ca 0.6 and 0.4), forming an extended inter-molecular hydrogen-bonded network. The H atoms of the methyl group in the main molecule are disordered equally over two positions.

| S-EPMC2959469 | biostudies-literature

Hydro-nium (3-oxo-1-phosphono-1,3-dihydro-isobenzofuran-1-yl)phospho-nate.

Project description:In the title compound, H(3)O(+)·C(8)H(7)O(8)P(2) (-), the anions form inversion dimmers by way of pairs of O-H⋯O hydrogen bonds involving the phospho-nic functions and via the hydro-nium cation. Further O-H⋯O links involving the hydronium cation play a prominant part in the cohesion of the crystal structure by building bridges between bis-phospho-nate pairs, forming infinite ribbons along the b-axis direction and by cross-linking these ribbons perpendicularly along the a-axis direction, forming an infinite three-dimensional hydrogen-bond network. The benzene ring and the C=O atoms of the furan ring are disordered over two sets of positions of equal occupancy.

| S-EPMC2968306 | biostudies-literature

A triclinic polymorph of dichlorido(2-{[2-(isopropyl-ammonio)-eth-yl]imino-methyl-κN}-5-meth-oxy-phenolato-κO(1))zinc.

Project description:The title compound, [ZnCl(2)(C(13)H(20)N(2)O(2))], was first reported in the monoclinic space group P2(1)/n [Han et al. (2010 ▶). Acta Cryst. E66, m469]. This investigation reveals a triclinic polymorph in the space group P-1 with an asymmetric unit that contains two independent mol-ecules of the mononuclear zinc(II) complex. In each mol-ecule, the Zn(II) atoms are coordinated in a bidentate fashion by the phenolate O and imine N atoms of the Schiff base ligand. Two Cl(-) anions complete the tetra-hedral coordination in each case. The most obvious difference between the two forms is that the Zn-L (L = O, N, Cl) bond lengths in both unique mol-ecules are longer than those found in the monoclinic polymorph, or indeed in other similar complexes. In the crystal, mol-ecules are linked through N-H⋯O and N-H⋯Cl hydrogen bonds, forming chains along the b axis.

| S-EPMC3344331 | biostudies-literature

Crystal structure of bis-[(1-ammonio-1-phosphono-eth-yl)phospho-nato]tetra-aqua-cadmium dihydrate: a powder X-ray diffraction study.

Project description:In the title compound, [CdL 2(H2O)4]·2H2O [L = (1-ammonio-1-phosphono-eth-yl)phospho-nate, C2H8NO6P2 (-)], the Cd(II) ion is situated on an inversion centre being coordinated by four aqua mol-ecules in the equatorial plane and two phosphonate O atoms from two deprotonated L ligands in the axial positions in a distorted octa-hedral geometry. The asymmetric unit contains one-half of the complex mol-ecule and one lattice water mol-ecule. The ligand L exists in a zwitterionic form, with a positive charge on the NH3 group and a negative charge on the O atom of the non-coordinating phospho-nate group, and with an intra-molecular O-H⋯O inter-action forming an S(6) ring motif and two intra-molecular N-H⋯O inter-actions each generating an S(5) ring motif. In the crystal, N-H⋯O and O-H⋯O hydrogen bonds link the complex mol-ecules into a three-dimensional network in which the voids of 38 Å(3) are filled with ordered lattice water mol-ecules, which are also involved in O-H⋯O hydrogen bonding.

| S-EPMC4438848 | biostudies-literature

1-Ammonio-1-phosphono-pentane-1-phospho-nic acid.

Project description:The title compound, C(5)H(15)NO(6)P(2), was obtained by the reaction of penta-nenitrile with PCl(3) followed by the dropwise addition of water. The asymmetric unit contains one mol-ecule, which exists as a zwitterion with a positive charge on the -NH(3) group and a negative charge on one of the phospho-nic O atoms. The crystal structure displays N-H⋯O and O-H⋯O hydrogen bonding, which creates a three-dimensional network.

| S-EPMC2959911 | biostudies-literature

Hydroxonium 1-ammonio-ethyl-idene-1,1-bis-phospho-nate.

Project description:The title compound, H(3)O(+)·C(2)H(8)NO(6)P(2) (-), contains a disordered H(3)O(+) cation and an NH(3)C(CH(3))(PO(3)H)(2) anion. The three H atoms of the H(3)O(+) cation are statistically distributed over four positions with occupancies of 0.75, resulting in a pseudo tetra-hedron. Multiple N-H⋯O and O-H⋯O hydrogen bonds generate an intricate three-dimensional network.

| S-EPMC2959340 | biostudies-literature

Diethyl [2,2,2-trifluoro-1-phenyl-sulfonyl-amino-1-(trifluoro-meth-yl)eth-yl]phospho-nate.

Project description:The title compound, C(13)H(16)F(6)NO(5)PS, is of inter-est with respect to inhibition of serine hydro-lases. Its structure contains a 1.8797 (13) Å P-C bond and two inter-molecular N-H⋯O=P hydrogen bonds, resulting in centrosymmetric dimers. An intra-molecular N-H⋯O=P hydrogen bond is also present.

| S-EPMC2600860 | biostudies-literature

A second triclinic polymorph of azimsulfuron.

Project description:The title compound, C13H16N10O5S (systematic name: 1-(4,6-di-meth-oxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-tetra-zol-5-yl)pyrazol-5-yl]sulfonyl}urea), is a second triclinic polymorph of this crystal [for the other, see: Jeon et al., (2015 ▸). Acta Cryst. E71, o470-o471]. There are two mol-ecules, A and B, in the asymmetric unit; the dihedral angles between the pyrazole ring and the tetra-zole and di-meth-oxy-pyrimidine ring planes are 72.84 (10) and 37.24 (14)°, respectively (mol-ecule A) and 84.38 (9) and 26.09 (15)°, respectively (mol-ecule B). Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond. In the crystal, aromatic π-π stacking inter-actions [centroid-centroid separations = 3.9871 (16), 3.4487 (14) and 3.5455 (16) Å] link the mol-ecules into [001] chains. In addition, N-H⋯N, N-H⋯O, C-H⋯O and C-H⋯N hydrogen bonds occur, forming a three-dimensional architecture. We propose that the dimorphism results from differences in conformations and packing owing to different inter-molecular inter-actions, especially aromatic π-π stacking.

| S-EPMC5050778 | 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