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2,3-Diamino-pyridinium benzoate benzoic acid solvate.

ABSTRACT: In the title compound, C(5)H(8)N(3) (+)·C(7)H(5)O(2) (-)·C(7)H(6)O(2), the carboxyl and carboxyl-ate groups are twisted away from their attached benzene rings by 10.75?(7) and 20.33?(6)°, respectively. In the crystal structure, the 2,3-diamino-pyridinium cations, benzoate anions and benzoic acid mol-ecules are linked into a two-dimensional network parallel to (001) by O-H?O, N-H?O and C-H?O hydrogen bonds and ?-? inter-actions between the pyridinium rings [centroid-centroid distance = 3.4981?(7)?Å].

SUBMITTER: Hemamalini M

PROVIDER: S-EPMC2979855 | biostudies-other | 2010

REPOSITORIES: biostudies-other

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2,3-Diamino-pyridinium benzoate benzoic acid solvate.

Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20100130 Pt 2

In the title compound, C(5)H(8)N(3) (+)·C(7)H(5)O(2) (-)·C(7)H(6)O(2), the carboxyl and carboxyl-ate groups are twisted away from their attached benzene rings by 10.75 (7) and 20.33 (6)°, respectively. In the crystal structure, the 2,3-diamino-pyridinium cations, benzoate anions and benzoic acid mol-ecules are linked into a two-dimensional network parallel to (001) by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds and π-π inter-actions between the pyridinium rings [centroid-centroid distance = 3.4981 (7) ...[more]

PMID: 21579888

Similar Datasets

2,3-Diamino-pyridinium benzoate.

Project description:In the title compound, C(5)H(8)N(3) (+)·C(7)H(5)O(2) (-), the pyridine N atom is protonated. The carboxyl-ate group of the benzoate anion is twisted away from the attached ring by 10.91?(9)°. In the crystal structure, N-H?O hydrogen bonds between 2,3-diamino-pyridinium cations and benzoate anions, and ?-? inter-actions between the pyridinium rings [centroid-centroid distance = 3.6467?(9)?Å] form a two-dimensional network parallel to (001). In the network, N-H?O hydrogen bonds form R(2) (2)(8) and R(2) (1)(7) ring motifs.

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2,3-Diamino-pyridinium 3-amino-benzoate.

Project description:In the title salt, C(5)H(8)N(3) (+)·C(7)H(6)NO(2) (-), the pyridine N atom of the 2,3-diamino-pyridine mol-ecule is protonated. The proton-ated N atom and one of the two N atoms of the 2-amino groups are hydrogen bonded to the 3-amino-benzoate anion through a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The carboxyl-ate mean plane of the 3-amino-benzoate anion is twisted by 8.81?(7)° from the attached ring. The crystal structure is further stabilized by ?-? inter-actions [centroid-centroid distance 3.6827?(7)?Å].

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2,3-Diamino-pyridinium 4-nitro-benzoate.

Project description:In the title salt, C(5)H(8)N(3) (+)·C(7)H(4)NO(4) (-), the pyridine N atom of the 2,3-diamino-pyridine mol-ecule is protonated. The protonated N atom and one of the two 2-amino groups are hydrogen bonded to the 4-nitro-benzoate anion through a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The carboxyl-ate mean plane of the 4-nitro-benzoate anion is twisted by 3.77?(5)° from the attached ring and the nitro group is similarly twisted by 2.28?(10)°. In the crystal, the mol-ecules are linked by N-H?O and C-H?O inter-actions into sheets parallel to (100).

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3,4-Diamino-pyridinium 4-nitro-benzoate-4-nitro-benzoic acid (1/1).

Project description:In the title compound, C(5)H(8)N(3) (+)·C(7)H(4)NO(4) (-)·C(7)H(5)NO(4), the non-H atoms of the 3,4-diamino-pyridinium cation are coplanar, with a maximum deviation of 0.022 (1) Å. The carboxyl-ate and nitro groups of the 4-nitro-benzoate anion are twisted out of the attached ring planes by dihedral angles of 15.89 (8) and 10.20 (8)°, respectively. In the 4-nitro-benzoic acid mol-ecule, the carboxyl and nitro groups form dihedral angles of 18.25 (8) and 6.55 (8)°, respectively, with the benzene ring. In the crystal, the constituent units form two-dimensional networks parallel to (001) by O-H⋯O, N--H⋯O and C-H⋯O hydrogen bonds. Weak π-π inter-actions involving inversion-related 4-nitro-benzoic acid mol-ecules [centroid-centroid distance = 3.7325 (8) Å] and inversion-related 4-nitro-benzoate mol-ecules [centroid-centroid distance = 3.7124 (8) Å] are also observed.

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2,3-Diamino-pyridinium 2-hy-droxy-benzoate.

Project description:In the title mol-ecular salt, C(5)H(8)N(3) (+)·C(7)H(5)O(3) (-), the 2,3-diamino-pyridinium cation is essentially planar, with a maximum deviation of 0.006 (2) Å. In the crystal, adjacent cations and anions are linked by pairs of N-H⋯O hydrogen bonds, generating R(2) (2)(8) loops. These dimers are linked by further N-H⋯O hydrogen bonds and C-H⋯O inter-actions to form sheets lying parallel to (001). A typical intra-molecular O-H⋯O hydrogen bond is also observed in the salicylate (2-hy-droxy-benzoate) anion, which generates an S(6) ring. The crystal structure also features π-π stacking inter-actions between the pyridinium rings of the cations, with a centroid-centroid distance of 3.5896 (15) Å.

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2,3-Diamino-pyridinium 3-chloro-benzo-ate-3-chloro-benzoic acid (1/1).

Project description:The asymmetric unit of the title compound, C(5)H(8)N(3) (+)·C(7)H(4)ClO(2) (-)·C(7)H(5)ClO(2), contains an ion pair and a 3-chloro-benzoic acid mol-ecule. In the cation, the pyridine N atom is protonated. In the crystal, the components are connected via N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds, thereby forming sheets lying parallel to (100).

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2,3-Diamino-pyridinium 4-hydroxy-benzoate.

Project description:In the title compound, C(5)H(8)N(3) (+)·C(7)H(5)O(3) (-), the pyridine N atom is protonated. In the 4-hydroxy-benzoate anion, the carboxyl-ate group is twisted slightly out of the benzene ring plane by an angle of 3.77?(5)°. The protonated N atom and one of the two amino groups are hydrogen-bonded to the 4-hydroxy-benzoate anion through a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The crystal structure is further stabilized by O-H?O and C-H?O hydrogen bonds and ?-? inter-actions involving the pyridinium rings [centroid-centroid distance of 3.6277?(5)?Å], leading to the formation of a three-dimensional network.

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2,3-Diamino-pyridinium sorbate-sorbic acid (1/1).

Project description:In the title mol-ecular salt-adduct, C(5)H(8)N(3) (+)·C(6)H(7)O(2) (-)·C(6)H(8)O(2), the 2,3-diamino-pyridinium cation is essentially planar, with a maximum deviation of 0.013?(2)?Å, and is protanated at its pyridine N atom. The sorbate anion and sorbic acid mol-ecules exist in extended conformations. In the crystal, the protonated N atom and one of the two amino-group H atoms are hydrogen bonded to the sorbate anion through a pair of N-H?O hydrogen bonds, forming an R(1) (2)(6) ring motif. The carboxyl groups of the sorbic acid mol-ecules and the carboxyl-ate groups of the sorbate anions are connected via O-H?O hydrogen bonds. Furthermore, the ion pairs and neutral mol-ecules are connected via inter-molecular N-H?O hydrogen bonds, forming sheets lying parallel to (100).

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Pyridinium 3-nitro-benzoate-3-nitro-benzoic acid (1/1).

Project description:The crystal structure of the product of the neutralization reaction between 3-nitro-benzoic acid and pyridine is reported. The entities that crystallized are a pyridinium cation, a 3-nitrobenzoate anion and a 3-nitrobenzoic acid molecule in a 1:1:1 molar ratio, C5H6N+·C7H4NO4 -·C7H5NO4. Distinct sets of hydrogen bonds link the pyridinium and benzoate ions (N-H⋯O) and the acid and benzoate moieties (O-H⋯O). The hydrogen bonding along with π-π stacking between the acid and benzoate moieties accounts for the long-range ordering of the crystal.

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2,6-Diamino-pyridinium 2-carb-oxy-benzoate.

Project description:In the crystal of the title mol-ecular salt, C(5)H(8)N(3) (+)·C(8)H(5)O(4) (-), the diamino-pyridine cation and the phthalate anion are linked by a pair of N-H⋯O hydrogen bonds. Within the phthalate anion, an almost symmetrical O-H⋯O hydrogen bond is observed. The ion pairs are linked by further N-H⋯O hydrogen bonds, generating a two-dimensional network lying parallel to (10).

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