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3-(1H-Imidazol-1-yl)propanaminium 2-carb-oxy-4,6-di-nitro-phenolate.

ABSTRACT: In the title salt, C6H12N3 (+)·C7H3N2O7 (-), the imidazole ring is planar, with a maximum deviation of 0.0013?(14)?Å for the N attached to the propanaminium group. In the anion, a single intra-molecular O-H?O hydrogen bond is observed. The mean planes of the nitro groups in the anion are twisted from the benzene ring mean plane making dihedral angles of 24.7?(9) and 3.9?(6)°. In the crystal, the ammonium H atoms form N-H?N and N-H?O hydrogen bonds, resulting in an infinite chain along [111]. In addition to the classical hydrogen bonds, weak C-H?O and ?-? [centroid-centroid distance = 3.7124?(9)?Å] inter-actions are also observed, which lead to the formation a three-dimensional supramolecular structure that links the chains into layers along the bc plane.

SUBMITTER: Yamuna TS

PROVIDER: S-EPMC3998440 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature

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3-(1H-Imidazol-1-yl)propanaminium 2-carb-oxy-4,6-di-nitro-phenolate.

Yamuna Thammarse S TS Kaur Manpreet M Anderson Brian J BJ Jasinski Jerry P JP Yathirajan H S HS

Acta crystallographica. Section E, Structure reports online 20140219 Pt 3

In the title salt, C6H12N3 (+)·C7H3N2O7 (-), the imidazole ring is planar, with a maximum deviation of 0.0013 (14) Å for the N attached to the propanaminium group. In the anion, a single intra-molecular O-H⋯O hydrogen bond is observed. The mean planes of the nitro groups in the anion are twisted from the benzene ring mean plane making dihedral angles of 24.7 (9) and 3.9 (6)°. In the crystal, the ammonium H atoms form N-H⋯N and N-H⋯O hydrogen bonds, resulting in an infinite chain along [111]. In ...[more]

PMID: 24765018

Similar Datasets

Syntheses and crystal structures of 4-(4-nitro-phen-yl)piperazin-1-ium benzoate monohydrate and 4-(4-nitro-phen-yl)piperazin-1-ium 2-carb-oxy-4,6-di-nitro-phenolate.

Project description:Crystal structures are reported for two mol-ecular salts containing the 4-(4-nitro-phen-yl)piperazin-1-ium cation. Co-crystallization from methanol/ethyl acetate solution of N-(4-nitro-phen-yl)piperazine with benzoic acid gives the benzoate salt, which crystallizes as a monohydrate, C10H14N3O2·C7H5O2·H2O, (I), and similar co-crystallization with 3,5-di-nitro-salicylic acid yields the 2-carb-oxy-4,6-di-nitro-phenolate salt, C10H14N3O2·C7H3N2O7, (II). In the structure of (I), a combination of O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds links the components into sheets, while in the structure of (II), the supra-molecular assembly, generated by hydrogen bonds of the same types as in (I), is three dimensional. Comparisons are made with the structures of some related compounds.

| S-EPMC9361384 | biostudies-literature

1-(4-Carb-oxy-phen-yl)-1H-imidazol-3-ium chloride dihydrate.

Project description:In the crystal structure of the title compound, C(10)H(9)N(2)O(2) (+)·Cl(-)·2H(2)O, the components are linked by O-H⋯O, N-H⋯O, O-H⋯Cl and N-H⋯Cl hydrogen bonds. In the cation, the imidazole ring is oriented at a dihedral angle of 13.67 (17)° with respect to the benzene ring. In the crystal, π-π stacking occurs between nearly parallel benzene rings, which are oriented at a dihedral angle of 3.4 (1)°, the centroid-centroid distance being 3.798 (3) Å.

| S-EPMC3051584 | biostudies-literature

1,2-Bis[2-(2-nitro-1H-imidazol-1-yl)eth-oxy]ethane.

Project description:In the crystal structure, the title compound, C(12)H(16)N(6)O(6), lies on an inversion centre. The mol-ecule has an anti-periplanar conformation with respect to the C-C bond of the central ethane unit and the two imidazole rings are parallel to each other. The dihedral angle between the imidazole ring and the mean plane of the C and O atoms of the bis-(eth-oxy)ethane group is 76.04?(6)°. The mol-ecules are stacked along the c axis through a weak C-H?O inter-action and a ??? inter-action between the imidazole rings with a centroid-centroid distance of 3.5162?(6)?Å. An intramolecular C-H?O hydrogen bond is also present.

| S-EPMC2960585 | biostudies-literature

2-(4-Amino-benzene-sulfonamido)-4,6-dimethyl-pyrimidin-1-ium 2-carb-oxy-4,6-dinitro-phenolate.

Project description:In the structure of the phenolate salt of the sulfa drug sulfamethazine with 3,5-dinitro-salicylic acid, C12H15N4O2S(+)·C7H3N2O7 (-), the dihedral angle between the pyrimidine and benzene rings of the cation is 59.70 (17)°. In the crystal, cation-anion hydrogen-bonding inter-actions involving pyrim-idine-carb-oxy N(+)-H⋯O and amine-carb-oxy N-H⋯O pairs give a cyclic R 2 (2)(8) motif while secondary N-H⋯O hydrogen bonds between the aniline group and both sulfone and nitro O-atom acceptors give a two-dimensional structure extending in (001).

| S-EPMC3629512 | biostudies-literature

(E)-2-{[1-Carb-oxy-2-(1H-indol-3-yl)ethyl-iminio]meth-yl}-6-hy-droxy-phenolate.

Project description:In the zwitterionic title compound, C(18)H(16)N(2)O(4), the dihedral angle between the planes of the benzene and indole rings is 26.38?(10)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked through N-H?O, O-H?O and C-H?O hydrogen bonds into infinite chains propagating in [010].

| S-EPMC3200592 | biostudies-literature

3-(1H-Imidazol-1-yl)propanaminium picrate.

Project description:IN THE TITLE SALT [SYSTEMATIC NAME: 3-(1H-imidazol-1-yl)propanaminium 2,4,6-tri-nitro-phenolate], C6H12N3 (+)·C6H2N3O7 (-), there are five independent cation-anion pairs (A, B, C, D, E) in the asymmetric unit. In the cation, the ammonium group is protonated with the amino-propyl group nearly at right angles to the mean plane of the imidazole ring showing C-N-C-C torsion angles ranging from 79.6?(2) to 99.79?(19)° in the five cations. The nitro groups in the anion are twisted from the benzene mean plane with maximum dihedral angles subtended by nitro substituents ortho to the phenolate O atom of 26.0?(2) and 37.3?(7) (A), 28.9?(5) and 35.3?(1) (B), 34.7?(7) and 36.9?(7) (C), 14.7?(4) and 36.9?(2) (D) and 33.1?(1) and 35.4?(3)° (E). In contrast, the nitro groups in the para positions lie much closer to the aromatic ring plane, subtending dihedral angles of 1.8?(3) (A), 3.5?(3) (B), 6.03 (C), 2.1?(3) (D) and 7.7?(1)° (E). Disorder is observed for one O atom of an ortho nitro group in anion D with an occupancy ratio of 0.53?(5):0.47?(5). In the crystal, N-H?O cation-anion and N-H?N cation-cation hydrogen bonds are observed, linking the ions into chains along [010]. In addition, weak C-H?O cation-anion inter-actions occur.

| S-EPMC3790432 | biostudies-other

2-(1H-Imidazol-1-yl)-4,6-dimethyl-pyrimidine.

Project description:The asymmetric unit of the title compound, C(9)H(10)N(4), consists of two mol-ecules in which the dihedral angles between the planes of the imidazole and pyrimidine rings are 4.8 (1) and 2.1 (1)°.

| S-EPMC3247496 | biostudies-literature

4-(2-{2-[2-(2-Nitro-1H-imidazol-1-yl)ethoxy]eth-oxy}eth-oxy)benzaldehyde.

Project description:In the mol-ecule of the title compound, C(16)H(19)N(3)O(6), the imidazole ring is essentially planar [maximum deviation = 0.002 (2) Å] and forms a dihedral angle of 5.08 (14)° with the nitro group. In the crystal structure, adjacent mol-ecules are connected via inter-molecular C-H⋯O hydrogen bonds into columns parallel to the a axis.

| S-EPMC3089305 | biostudies-literature

3-(4-Carb-oxy-5-carboxyl-ato-1H-imidazol-2-yl)pyridin-1-ium monohydrate.

Project description:In the zwitterionic mol-ecule of the title compound, C(10)H(7)N(3)O(4)·H(2)O, one carboxyl group is deprotonated and the pyridine N atom is protonated. The pyridinium and imidazole rings form a dihedral angle of 5.23 (1)°. An intramolecular O-H⋯O hydrogen bond occurs. In the crystal, inter-molecular N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds link the zwitterions and water mol-ecules into sheets parallel to (102).

| S-EPMC3051609 | biostudies-literature

Hydrogen bonding in 1-carb-oxy-propanaminium nitrate.

Project description:There are two crystallographically independent cations and two anions in the asymmetric unit of the title compound, C(4)H(5)NO(2) (+)·NO(3) (-). In the crystal, the 1-carb-oxy-propanaminium cations and nitrate anions are linked to each other through strong N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional complex network. C-H⋯O inter-actions also occur.

| S-EPMC3344452 | biostudies-literature

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