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Propane-1,3-diaminium bis-(pyridine-4-carboxyl-ate) monohydrate.

ABSTRACT: The asymmetric unit of the title compound, C(3)H(12)N(2) (2+)·2C(6)H(4)NO(2) (-)·H(2)O, consists of half of a doubly protonated propane-1,3-diammonium dication, a pyridine-4-carboxyl-ate anion and half of a solvent water mol-ecule; the dication and the solvent water are located on a twofold rotation axis which passes through the central C atom of the dication and the water O atom. The carboxyl-ate group of the anion appears to be delocalized on the basis of the C-O bond lengths. In the crystal, the components are linked by inter-molecular N-H⋯O, N-H⋯N and O-H⋯O hydrogen bonds.

SUBMITTER: Brito I

PROVIDER: S-EPMC3200944 | biostudies-literature |

REPOSITORIES: biostudies-literature

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N,N-Dimethyl-propane-1,2-diaminium bis-(6-carb-oxy-pyridine-2-carboxyl-ate) monohydrate.

Project description:The asymmetric unit of the title proton-transfer compound, C(5)H(16)N(2) (2+)·2C(7)H(4)NO(4) (-)·H(2)O, consists of two mono-deproton-ated pyridine-2,6-dicarb-oxy-lic acid mol-ecules as anions, viz. (py-2,6-dcH)(-), one diprotonated N(1),N(1)-dimethyl-propane-1,2-diamine mol-ecule as a cation, viz. (dmpdaH(2))(2+), and one water mol-ecule. The crystal packing shows extensive O-H?O, N-H?O, N-H?N and O-H?N and weak inter-molecular C-H?O hydrogen bonds. These inter-actions link the (dmpdaH(2))(2+) cation, the (py-2,6-dcH)(-) anions and water mol-ecule and play an important role in the stabilization of crystal packing.

| S-EPMC3100043 | biostudies-literature

Propane-1,3-diyl bis-(pyridine-4-carboxyl-ate).

Project description:The title compound. C(15)H(14)N(2)O(4), (I), has a gauche-gauche (O/C/C/C-O/C/C/C or GG) conformation and is a positional isomer of propane-1,3-diyl bis-(pyridine-3-carboxyl-ate), (II). The mol-ecule of (I) lies on a twofold rotation axis, which passes through the central C atom of the aliphatic chain, giving one half-mol-ecule per asymmetric unit. There is excellent agreement of the geometric parameters of (I) and (II). The most obvious differences between them are the O/C/C/C-O/C/C/C torsion angles [56.6?(2)° in (I) and 174.0?(3)/70.2?(3)° in (II) for GG and TG conformations, respectively] and the dihedral angle between the planes of the aromatic rings [80.3?(10)° in (I) and 76.5?(3)° in (II)]. The crystal structure is stabilized by weak C-H? N and C-H? O hydrogen bonding.

| S-EPMC2979147 | biostudies-literature

Propane-1,3-diyl bis-(pyridine-3-carboxyl-ate).

Project description:The title compound, C(15)H(14)N(2)O(4), has a trans-gauche [O/C/C/C-O/C/C/C] (TG) conformation. The angle between the planes of aromatic rings is 76.4 (3)°. The crystal structure is stabilized by van der Waals inter-actions and C-H⋯O hydrogen bonds. The crystal used was a non-merohedral twin with a fractional contribution of the minor component of 0.443 (5).

| S-EPMC2983924 | biostudies-literature

Propane-1,3-diaminium pyridine-2,5-di-carboxyl-ate dimethyl sulfoxide mono-solvate.

Project description:In the crystal structure of the title solvated molecular salt, C(3)H(12)N(2) (2+)·C(7)H(3)NO(4) (2-)·C(2)H(6)OS, two amine groups of propane-1,3-diamine (pda) are protonated and two carb-oxy-lic acid groups of pyridine-2,5-dicarb-oxy-lic acid (2,5-pydcH(2)) are deprotonated. The crystal packing features N-H⋯O hydrogen bonds and weak C-H⋯O inter-molecular inter-actions.

| S-EPMC3051960 | biostudies-literature

A monoclinic modification of propane-1,3-diyl bis-(pyridine-3-carboxyl-ate).

Project description:In the title compound, C(15)H(14)N(2)O(4), (I), the mol-ecule lies on a twofold rotation axis which passes through the central C atom of the aliphatic chain, giving one half-mol-ecule per asymmetric unit. The structure is a monoclinic polymorph of the triclinic structure previously reported [Brito, Vallejos, Bolte & López-Rodríguez (2010). Acta Cryst. E66, o792], (II). The most obvious difference between them is the O/C/C/C-O/C/C/C torsion angle [58.2?(7)° in (I) and 173.4?(3)/70.2?(3)° in (II) for GG and TG conformations, respectively]. Another important difference is observed in the dihedral angle between the planes of the aromatic rings [86.49?(7)° for (I) and 76.4?(3)° for (II)]. The crystal structure features a weak ?-? inter-action [centroid-centroid distance = 4.1397?(10)Å]; this latter kind of inter-action is not evident in the triclinic polymorph.

| S-EPMC3051592 | biostudies-literature

Butane-1,4-diammonium bis-(pyridine-2-carboxyl-ate) monohydrate.

Project description:The asymmetric unit of the title compound, C(4)H(14)N(2) (2+)·2C(6)H(4)NO(2) (-)·H(2)O, consists of half of a doubly protonated tetra-methyl-enediammonium dication, a pyridine-2-carboxyl-ate anion and half of a solvent water mol-ecule; the dication is located on a centre of inversion and a twofold rotation axis passes through the O atom of the water mol-ecule. The carboxyl-ate group of the anion appears to be delocalized on the basis of the C-O bond lengths. In the crystal structure, the components are linked by inter-molecular N-H?O, N-H?N and O-H?O hydrogen bonds.

| S-EPMC2970077 | biostudies-literature

Propane-1,3-diaminium-2-carboxy-pyridine-6-carboxyl-ate-pyridine-2,6-dicarboxylic acid-water (1/2/2/8).

Project description:The title proton-transfer compound, C(3)H(12)N(2) (2+)·2C(7)H(4)NO(4) (-)·2C(7)H(5)NO(4)·8H(2)O or (pnH(2))(pydcH)(2).2(pydcH(2))·8H(2)O, was obtained by the reaction of pyridine-2,6-dicarboxylic acid (pydcH(2)) and propane-1,3-diamine (pn) in aqueous solution. Both neutral and monoanionic forms of the diacid are observed in the crystal structure. The negative charge of two monoanions is balanced by the dicationic propane-1,3-diaminium species. In addition, considerable ?-? stacking inter-actions between the aromatic rings of the (pydcH)(-) and (pydcH(2)) fragments [with centroid-centroid distances of 3.5108?(11)-3.5949?(11)?Å] are observed. The most important feature of this crystal structure is the presence of a large number of O-H?O, O-H?N, N-H?O, N-H?N, C-H?O and C-H?N hydrogen bonds, with D?A ranging from 2.445?(2) to 3.485?(3)?Å. These inter-actions as well as ion pairing and ?-? stacking connect the various fragments into a supra-molecular structure.

| S-EPMC2915292 | biostudies-other

Propane-1,2-diammonium bis-(6-carboxy-pyridine-2-carboxyl-ate) dihydrate.

Project description:The reaction of propane-1,2-diamine (pn) and pyridine-2,6-dicarboxylic acid (pydcH(2)) in a 1:2 molar ratio in aqueous solution resulted in the formation of the title compound, C(3)H(12)N(2) (2+)·2C(7)H(4)NO(4)·2H(2)O or (pnH(2))(pydcH)(2)·2H(2)O. The structure contains two monoanionic deprotonated forms of pyridine-2,6-dicarboxylic acid molecules (pydcH)(-), a diprotonated propane-1,2-diamine (pnH(2))(2+), and two water mol-ecules. A significant ?-? stacking inter-action is observed between the pyridyl rings of the (pydcH)(-) fragments, with a face-to-face distance of 3.6194?(9)?Å. In the crystal structure, a wide range of non-covalent inter-actions consisting of ion pairing, hydrogen bonding [of the types of O-H?O, N-H?O, N-H?N and C-H?O, with D?A distances in the range 2.454?(2)-3.222?(2)Å] and ?-? stacking inter-actions [centroid-centroid distance = 3.6194?(9)?Å] connect the components into a supra-molecular structure.

| S-EPMC2961371 | biostudies-literature

Bis(propane-1,3-diaminium) hexa-fluoridoferrate(III) fluoride trihydrate.

Project description:The asymmetric unit of the title iron hybrid fluoride, (C(3)H(12)N(2))(2)[FeF(6)]F·3H(2)O, contains two propane-1,3-diamin-ium [(H(2)dap)(2+)] cations, an octa-hedral [FeF(6)](3-) anion, an isolated F(-) anion and three water mol-ecules of solvation. Each [FeF(6)](3-) anion is surrounded by four separate hydrogen-bonded water mol-ecules in the equatorial sites and by five separate aminium cation donor groups. The axial F atoms are only involved in N-H?F hydrogen bonds, resulting in a three-dimensional structure.

| S-EPMC2979354 | biostudies-literature

Propane-1,3-diaminium bis-(perchlorate)-18-crown-6 (1/2).

Project description:In the title compound, C(3)H(12)N(2) (2+)·2ClO(4) (-)·2C(12)H(24)O(6), the central C atom of the propane-1,3-diammonium cation is located on a twofold rotation axis and the two terminal -NH(3) groups insert into the crown rings through N-H?O hydrogen bonding, resulting in the formation of a 1:2 supra-molecular [(C(3)H(12)N(2))·(C(12)H(24)O(6))(2)](+) complex. The perchlorate anion links with the supra-molecular complex via weak C-H?O hydrogen bonding.

| S-EPMC3275015 | biostudies-literature

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