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Imidazolium 4-amino-benzoate.

ABSTRACT: In the title salt, C(3)H(5)N(2) (+)·C(7)H(6)NO(2) (-), the carboxyl-ate group of the 4-amino-benzoate anion forms a dihedral angle of 13.23 (17)° with respect to the benzene ring. There are N-H⋯O hydrogen-bonding inter-actions between the anion and cation, and weak inter-molecular C-H⋯O contacts with carboxyl-ate O-atom acceptors of the 4-amino-benzoate anion result in extended three-dimensional R(4) (4)(22) and R(5) (6)(30) edge-fused rings along the [100], [010] and [001] directions.

SUBMITTER: Moreno-Fuquen R

PROVIDER: S-EPMC2971980 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Imidazolium 3-nitro-benzoate.

Project description:In the title compound, C(3)H(5)N(2) (+)·C(7)H(4)NO(4) (-), the benzene ring forms a dihedral angle of 40.60?(5)° with the imidizolium ring. The nitro-benzoate anion is approximately planar: the benzene ring makes dihedral angles of 3.8?(3) and 3.2?(1)° with the nitro and carboxyl-ate groups, respectively. In the crystal structure, the cations and anions are linked by inter-molecular N-H?O hydrogen bonds, forming a zigzag chain along the b axis.

| S-EPMC2977721 | biostudies-literature

2-Amino-anilinium benzoate.

Project description:In the crystal of the title molecular salt, C(6)H(9)N(2) (+)·C(7)H(5)O(2) (-), the cations and anions are linked by N-H?O hydrogen bonds, buiding an R(2) (2)(9) ring. Futher N-H?O hydrogen bonds generate chains, which develop parallel to the a axis through the formation of R(4) (3)(10) rings..

| S-EPMC3011433 | biostudies-literature

Guanidinium 4-amino-benzoate.

Project description:In the title compound, CH(6)N(3) (+)·C(7)H(6)NO(2) (-), the cation and anion lie on crystallographic mirror planes. The 4-amino-benzoate anion is almost in a planar conformation with a maximum deviation of 0.024?(2)?Å for the N atom. The bond length in the deprotonated carboxyl group is inter-mediate between those of normal single and double Csp(2)=O bonds, indicating delocalization of the charge over both O atoms of the COO(-) group. In the crystal, N-H?O hydrogen bonds assemble the ions in layers propagating in the bc plane. This structure is very similar to that of guanidinium benzoate.

| S-EPMC2983752 | biostudies-literature

Crystal structures of 2-amino-2-oxoethyl 4-bromo-benzoate, 2-amino-2-oxoethyl 4-nitro-benzoate and 2-amino-2-oxoethyl 4-amino-benzoate monohydrate.

Project description:The title mol-ecules were synthesized by the reaction of 4-substituted sodium benzoates with chloro-acetic acid amide in the presence of di-methyl-formamide. The yields of 2-amino-2-oxoethyl 4-bromo-benzoate, C9H8BrNO3, I, 2-amino-2-oxoethyl 4-nitro-benzoate, C9H8N2O5, II, and 2-amino-2-oxoethyl 4-amino-benzoate monohydrate, C9H10N2O3·H2O, III, are 86, 78 and 88%, respectively. The low yield of II is explained by the reduced reactivity of the mol-ecule in a nucleophilic exchange reaction because of the negative induction and negative mesomeric effects of the nitro group on the benzene ring. Single crystals were obtained from the products under the same (temperature and solvent) conditions. In the case of III, the crystals formed as a monohydrate. In all three crystal structures, the same type of inter-molecular N-H⋯O hydrogen bonds are observed, but the mol-ecules differ in some torsion angles as well as in the dihedral angles between the mean planes of the benzene rings and the amide groups.

| S-EPMC7784646 | biostudies-literature

1-Adamantylmethyl 2-amino-benzoate.

Project description:The asymmetric unit of the title compound, C(18)H(23)NO(2), consists of two crystallographically independent mol-ecules bearing an adamantane cage consisting of three fused cyclo-hexane rings in almost ideal chair conformations, with C-C-C angles in the range 108.47?(16)-110.59?(15)°. Both aryl rings are essentially planar, the maximum deviation from the best plane being 0.0125?(19)?Å. One conformer forms chains parallel to the b axis via N-H?O hydrogen bonds, whereas the second exhibits only an intra-molecular N-H?O hydrogen bond. The crystal structure is stabilized by further weak N-H?O and N-H?N inter-actions.

| S-EPMC3011654 | biostudies-literature

2-Amino-5-chloro-pyridinium 4-amino-benzoate.

Project description:In the title molecular salt, C(5)H(6)ClN(2) (+)·C(7)H(6)NO(2) (-), the cations and anions are connected by cation-to-anion and anion-to-anion N-H?O hydrogen bonds into a three-dimensional network. The dihedral angle between the ring and the CO(2) group in the anion is 7.14?(7)°.

| S-EPMC3515278 | biostudies-literature

2-Amino-5-methyl-pyridinium 2-amino-benzoate.

Project description:In the 2-amino-benzoate anion of the title salt, C(6)H(9)N(2) (+)·C(7)H(6)NO(2) (-), an intra-molecular N-H?O hydrogen bond is observed. The dihedral angle between the ring and the CO(2) group is 8.41?(13)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ion pairs are further connected via N-H?O hydrogen bonds, resulting in a donor-donor-acceptor-acceptor (DDAA) array of quadruple hydrogen bonds. The crystal structure also features a weak N-H?O hydrogen bond and a C-H?? inter-action, resulting in a three-dimensional network.

| S-EPMC3515287 | biostudies-literature

2-Amino-4-methyl-pyridinium 4-amino-benzoate.

Project description:In the structure of the title salt, C(6)H(9)N(2) (+)·C(7)H(6)NO(2) (-), the 4-amino-benzoate anions are linked to adjacent anions and 2-amino-4-methyl-pyridinium cations via N-H?O hydrogen bonds, forming a three-dimensional supra-molecular structure. The crystal structure also shows a weak C-H?O hydrogen bond between adjacent anions. Within the 4-amino-benzoate anion, the carboxyl-ate group is twisted by 14.0?(4)° with respect to the benz-ene ring.

| S-EPMC2961432 | biostudies-literature

2-Amino-5-methyl-pyridinium 3-amino-benzoate.

Project description:In the title compound, C(6)H(9)N(2) (+)·C(7)H(6)NO(2) (-), the H atom of the N-H group and an H atom of the 2-amino group from the cation are involved in inter-molecular N-H?O hydrogen bonds with the O atoms of the carboxyl-ate group of the anion, forming an R(2) (2)(8) ring motif. These ring motifs are, in turn, connected by further N-H?O hydrogen bonds, forming a two-dimensional network. The crystal structure is further stabilized by ??? stacking inter-actions involving the benzene and pyridinium rings with a centroid-centroid distance of 3.7594?(8)?Å.

| S-EPMC2983539 | biostudies-literature

2-Amino-5-bromo-pyridinium 3-amino-benzoate.

Project description:In the title salt, C(5)H(6)BrN(2) (+)·C(7)H(6)NO(2) (-), the pyridine N atom of the 2-amino-5-bromo-pyridine mol-ecule is protonated. In the crystal, the protonated N atom and the 2-amino group are hydrogen-bonded to the carboxyl-ate O atoms via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. Two inversion-related 3-amino-benzoate anions are linked through N-H?O hydrogen-bonds, forming an R(2) (2)(14) ring motif. The crystal structure is further stabilized by ??? inter-actions involving the benzene and pyridinium rings with a centroid-centroid distance of 3.7743?(15)?Å.

| S-EPMC2983620 | biostudies-literature

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