Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethane-1,2-diaminium 4,4'-sulfonyl-dibenzoate.

ABSTRACT: In the title salt, C(2)H(10)N(2) (2+)·C(14)H(8)O(6)S(2-), both the ethyl-ene-diaminium cations and the 4,4'-sulfonyl-dibenzoate dianions have crystallographic twofold rotational symmetry. They are inter-linked by aminium N-H?O(carboxyl-ate) hydrogen-bonding associations, giving sheets parallel to (101) and are further linked along [010], forming a three-dimensional structure.

SUBMITTER: Smith G

PROVIDER: S-EPMC3247372 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethane-1,2-diaminium 4,4'-sulfonyl-dibenzoate.

Smith Graham G Wermuth Urs D UD

Acta crystallographica. Section E, Structure reports online 20111012 Pt 11

In the title salt, C(2)H(10)N(2) (2+)·C(14)H(8)O(6)S(2-), both the ethyl-ene-diaminium cations and the 4,4'-sulfonyl-dibenzoate dianions have crystallographic twofold rotational symmetry. They are inter-linked by aminium N-H⋯O(carboxyl-ate) hydrogen-bonding associations, giving sheets parallel to (101) and are further linked along [010], forming a three-dimensional structure. ...[more]

PMID: 22219990

Similar Datasets

Diethyl 4,4'-(ethane-1,2-diyldi-oxy)dibenzoate.

Project description:The title compound, C(20)H(22)O(6), was obtained by the reaction of ethyl 4-hy-droxy-benzoate with 1,2-dichloro-ethane in dimethyl-formamide. The mol-ecule lies around the crystallographic inversion center at (0,0,0), with the asymmetric unit consisting of one half of the mol-ecule. The two ethyl groups are in trans positions. The ethyl, carboxyl, aryl and O-CH(2) groups are coplanar with an r.m.s. deviation of 0.0208 (9) Å. The whole mol-ecule is planar with an r.m.s. deviation of 0.0238 (9) Å for the 19 atoms used in the calculation and 0.0071 (9) Å for the two aryl groups in the mol-ecule. A weak inter-molecular C-H⋯O hydrogen bond and a C-H⋯π inter-action help to consolidate the three-dimensional network.

| S-EPMC3151924 | biostudies-literature

Hexaaqua-nickel(II) 4,4'-(1,2-dihy-droxy-ethane-1,2-di-yl)dibenzoate monohydrate.

Project description:In the title compound, [Ni(H(2)O)(6)](C(16)H(12)O(6))·H(2)O, the Ni(II) cation is located on a mirror plane and is coordinated by six water mol-ecules, two of which are also located on the mirror plane, in a distorted octa-hedral geometry. The 4,4'-(1,2-dihy-droxy-ethane-1,2-di-yl)dibenzoate anion is centrosymmetric with the mid-point of the central ethane C-C bond located on an inversion center. The uncoordinated water mol-ecule is located on a mirror plane. Extensive O-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC3009210 | biostudies-literature

Hexaaqua-zinc(II) 4,4'-(1,2-dihy-droxy-ethane-1,2-di-yl)dibenzoate monohydrate.

Project description:The title compound, [Zn(H(2)O)(6)](C(16)H(12)O(6))·H(2)O, consists of one 4,4'-(1,2-dihy-droxy-ethane-1,2-di-yl)dibenzoate anion lying on an inversion centre, one [Zn(H(2)O)(6)](2+) dication lying on a mirror plane and one solvent water mol-ecule located on a mirror plane. The octahedral [Zn(H(2)O)(6)](2+) cations, solvent water mol-ecules and anions inter-act via O-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3007234 | biostudies-literature

Hexaaqua-manganese(II) 4,4'-(1,2-dihy-droxy-ethane-1,2-di-yl)dibenzoate monohydrate.

Project description:In the title compound, [Mn(H(2)O)(6)](C(16)H(12)O(6))·H(2)O, the [Mn(H(2)O)(6)](2+) complex cation lies on a mirror plane, the 4,4'-(1,2-dihy-droxy-ethane-1,2-di-yl)dibenzoate anion is located on an inversion center and the solvent water mol-ecule also lies on a mirror plane. Extensive O-H?O hydrogen-bonding inter-actions between the cations, anions and water mol-ecules stabilize the three-dimensional network.

| S-EPMC3006770 | biostudies-literature

Crystal structure of octane-1,8-diaminium 4,4'-(diazene-1,2-di-yl)dibenzoate monohydrate.

Project description:The title salt, C8H22N22+·C14H8N2O42-·H2O, represents a pseudo-polymer ionic material, resulting from the self-organizing behavior of 4,4'-azinodibenzoate dianions and doubly protonated, 1,8-diaminium-octane cations in aqueous solution. The asymmetric unit consists of two halves of octane 1,8-diaminium cations (the complete cations are both generated by crystallographic inversion symmetry), a 4,4'-azinodibenzoate anion [dihedral angle between the aromatic rings = 10.22?(4)°] and a water mol-ecule of crystallization. One of the cations is in a fully extended linear conformation while the second one has a terminal C-C-C-N gauche conformation. In the crystal, the cations, anions and water mol-ecules are linked into a three-dimensional network via a complex pattern of charge-assisted N-H?O and O-H?O hydrogen bonds.

| S-EPMC5947496 | biostudies-literature

Ethane-1,2-diaminium dipicrate dihydrate.

Project description:The title compound, C(2)H(10)N(2) (2+)·2C(6)H(2)N(3)O(7) (-)·2H(2)O, crystallizes with a complete picrate anion and half an ethyl-enediammonium dication on a mirror plane, and two half-water mol-ecules (both on a mirror plane) in the asymmetric unit. The N atoms from separate half ethyl-enediammonium dications are in near proximity to a phenolate O atom and two o-NO(2) groups from the picrate anion, which, along with the water mol-ecule form N-H?O, O-H?O and weak intermolecular C-H?O hydrogen bonds that create cyclic patterns with graph-set descriptors R(2) (4)(8), R(4) (4)(12), and R(4) (4)(16). The crystal packing is strongly influenced by these inter-molecular inter-actions between symmetry-related water mol-ecules, the half ethyl-enediammonium dication and the picrate anion, forming a three-dimensional supermolecular structure.

| S-EPMC3052063 | biostudies-literature

Hexaaqua-cobalt(II) 4,4'-(1,2-dihy-droxy-ethane-1,2-di-yl)dibenzoate monohydrate.

Project description:The title compound, [Co(H(2)O)(6)](C(16)H(12)O(6))·H(2)O, is composed of one 4,4'-(1,2-dihy-droxy-ethane-1,2-di-yl)dibenzoate anion lying on an inversion center, one [Co(H(2)O)(6)](2+) dicationic complex and a solvent water mol-ecule located on mirror planes. In the crystal, a chain is constructed via O-H?O hydrogen bonds involving the carboxyl-ate and hydroxyl groups of the organic anion; the chains are further connected into a three-dimensional framework by additional O-H?O hydrogen bonds between the [Co(H(2)O)(6)](2+) cations, solvent water mol-ecules and the anions.

| S-EPMC2983201 | biostudies-other

Ethane-1,2-diaminium 4,5-dichloro-phthalate.

Project description:In the structure of the title compound, C(2)H(10)N(2) (2+)·C(8)H(2)Cl(2)O(4) (2-), the dications and dianions form hydrogen-bonded ribbon substructures which enclose conjoint cyclic R(2) (1)(7), R(1) (2)(7) and R(4) (2)(8) associations and extend down the c-axis direction. These ribbons inter-associate down b, giving a two-dimensional sheet structure. In the dianions, one of the carboxyl-ate groups is essentially coplanar with the benzene ring, while the other is normal to it [C-C-C-O torsion angles = 177.67?(12) and 81.94?(17)°, respectively].

| S-EPMC2980108 | biostudies-literature

Dimethyl 2,2'-[ethane-1,2-diylbis(sulfanedi-yl)]dibenzoate.

Project description:The title compound, C(18)H(18)O(4)S(2), was synthesized by the reaction of 1,2-dibromo-ethane with methyl thio-salicylate. The complete molecule is generated by crystallographic twofold symmetry: two methyl benzoate units are linked by an -S-(CH(2))(2)-S- bridging chain with a gauche S-CH(2)-CH(2)-S torsion angle [72.88?(16)°]. The two aromatic rings form a dihedral angle of 79.99?(6)°. In the crystal, adjacent mol-ecules are linked into a three-dimensional network by non-classical C-H?O hydrogen bonds.

| S-EPMC3006883 | biostudies-literature

N (1),N (2)-Di-methyl-ethane-1,2-diaminium dichloride.

Project description:The cation of the title salt, C4H14N2 (2+)·2Cl(-), is located on a crystallographic inversion center and is bis-ected by a mirror plane, with one quarter of the C4H14N2 (2+)·2Cl(-) formula unit being crystallographically unique. he chloride ions also sit on a mirror plane. The conformation of the cation is a regular straight-chain conformation with all non-H atoms in anti positions. In the crystal, hydrogen bonding between N-H groups and chloride anions yields a zigzag ladder-type structure along [010].

| S-EPMC3998358 | 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