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

ABSTRACT: 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).

SUBMITTER: Brito I

PROVIDER: S-EPMC2983924 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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

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

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

Project description: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.

| S-EPMC3200944 | biostudies-literature

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

Project description:Mol-ecules of the title compound (alternative name: butane-1,4-diyl dinicotinate), C(16)H(16)N(2)O(4), lie on a inversion centre, located at the mid-point of the central C-C bond of the aliphatic chain, giving one half-mol-ecule per asymmetric unit. The butane chain adopts an all-trans conformation. The dihedral angle between the mean plane of the butane-3-carboxyl-ate group [for the non-H atoms, maximum deviation = 0.0871?(15)?Å] and the pyridine ring is 10.83?(7)°. In the crystal, mol-ecules lie in planes parallel to (122). The structure features weak ?-? inter-actions with a centroid-centroid distance of 3.9281?(11)?Å.

| S-EPMC3393279 | biostudies-literature

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

Project description:The mol-ecule of the title compound, C(16)H(16)N(2)O(4), lies about an inversion centre; the butane chain adopts an extended zigzag conformation. The dihedral angle between the pyridine ring and the adjacent COO group is 3.52?(s14)°.

| S-EPMC3152005 | biostudies-literature

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

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

Propane-1,3-diyl bis-(4-amino-benzoate).

Project description:Mol-ecules of the title compound, C(17)H(18)N(2)O(4), lie on a twofold rotation axis that passes through the central methyl-ene C atom. The mol-ecules adopt a 'V' shape and the trimethyl-ene unit assumes a gauche-gauche conformation. The amino N atom shows a nonplanar coordination. Adjacent mol-ecules are connected by N-H?O hydrogen bonds into chains running along [001]. Furthermore, N-H?N hydrogen bonds connect these chains into a three-dimensional network.

| S-EPMC3007263 | biostudies-literature

Poly[[?-ethane-1,2-diyl bis-(pyridine-3-carboxyl-ate)](?-tetra-fluorido-borato)silver(I)].

Project description:In the title compound, [Ag(BF(4))(C(14)H(12)N(2)O(4))](n), the coordination of the Ag(+) ion is trigonal-bipyramidal with the N atoms of two ethane-1,2-diyl bis-(pyridine-3-carboxyl-ate) ligands in the apical positions and three F atoms belonging to different tetra-fluorido-borate anions in the equatorial plane. The material consists of infinite chains of [Ag(C(14)H(12)N(2)O(4))] units running along [001], held together by BF(4) (-) bridging anions.

| S-EPMC3344420 | biostudies-literature

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

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