Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 4-[(5-methyl-isoxazol-3-yl)amino-sulfon-yl]anilinium 3,5-di-nitro-salicylate.

ABSTRACT: The title mol-ecular salt, C10H12N3O3S(+)·C7H3N2O7 (-), protonation occurs at the amino N atom attached to the benzene ring of sulfamethoxazole. In the anion, there is an intra-molecular O-H?O hydrogen bond and the cation is linked to the anion by an N-H?O hydrogen bond. In the extended structure, the cations and anions are linked via N-H?O, N-H?N and C-H?O hydrogen bonds, forming a three-dimensional framework.

SUBMITTER: Malathy S

PROVIDER: S-EPMC4459324 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 4-[(5-methyl-isoxazol-3-yl)amino-sulfon-yl]anilinium 3,5-di-nitro-salicylate.

Malathy Sevaiyan S Nirmalram Jeyaraman Selvaraj JS Muthiah Packianathan Thomas PT

Acta crystallographica. Section E, Crystallographic communications 20150513 Pt 6

The title mol-ecular salt, C10H12N3O3S(+)·C7H3N2O7 (-), protonation occurs at the amino N atom attached to the benzene ring of sulfamethoxazole. In the anion, there is an intra-molecular O-H⋯O hydrogen bond and the cation is linked to the anion by an N-H⋯O hydrogen bond. In the extended structure, the cations and anions are linked via N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds, forming a three-dimensional framework. ...[more]

PMID: 26090134

Similar Datasets

Crystal structure of 2,5-di-methyl-anilinium salicylate.

Project description:The title mol-ecular salt, C8H12N(+)·C7H5O3 (-) arose from the proton-transfer reaction between 2,5-xylidine and salicylic acid. In the anion, the dihedral angle between the planes of the aromatic ring and the -CO2 (-) group is 11.08 (8)°; this near planarity is consolidated by an intra-molecular O-H⋯O hydrogen bond. In the crystal, the components are connected by N-H⋯O hydrogen bonds, with all three O atoms in the anion acting as acceptors; the result is a [100] chain. The structure also features weak C-H⋯O bonds and aromatic π-π stacking [centroid-to-centroid distance = 3.7416 (10) Å] inter-actions, which lead to a three-dimensional network.

| S-EPMC4555438 | biostudies-literature

Crystal structures of 4-chloro-phenyl N-(3,5-di-nitro-phen-yl)carbamate and phenyl N-(3,5-di-nitro-phen-yl)carbamate.

Project description:The title compounds, C13H8ClN3O6, (I), and C13H9N3O6, (II), differ in the orientation of the two aromatic rings. In (I), they are essentially coplanar, making a dihedral angle of 8.2 (1)°, while in (II), they are inclined to one another by 76.2 (1)°. The two nitro groups are essentially coplanar with the attached benzene rings, as indicated by the dihedral angles of 1.4 (2) and 2.3 (2)° in (I), and 4.96 (18) and 5.4 (2)° in (II). The carbamate group is twisted slightly from the attached benzene ring, with a C-N-C-O torsion angle of -170.17 (15)° for (I) and 168.91 (13)° for (II). In the crystals of of both compounds, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010]. In (I), C-H⋯O hydrogen bonds also link mol-ecules within the chains. The crystal packing in (I) also features a very weak π-π inter-action [centroid-centroid distance = 3.7519 (9) Å].

| S-EPMC4518992 | biostudies-literature

Crystal structures of isomeric 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)benzene-sulfonamide, 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide.

Project description:The crystal structures of three isomeric compounds of formula C14H13Cl2NO2S, namely 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)-benzene-sulfonamide (I), 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide (II) and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide (III) are described. The mol-ecules of all the three compounds are U-shaped with the two aromatic rings inclined at 41.3?(6)° in (I), 42.1?(2)° in (II) and 54.4?(3)° in (III). The mol-ecular conformation of (II) is stabilized by intra-molecular C-H?O hydrogen bonds and C-H?? inter-actions. The crystal structure of (I) features N-H?O hydrogen-bonded R22(8) loops inter-connected via C(7) chains of C-H?O inter-actions, forming a three-dimensional architecture. The structure also features ?-? inter-actions [Cg?Cg = 3.6970?(14)?Å]. In (II), N-H?O hydrogen-bonded R22(8) loops are inter-connected via ?-? inter-actions [inter-centroid distance = 3.606?(3)?Å] to form a one-dimensional architecture running parallel to the a axis. In (III), adjacent C(4) chains of N-H?O hydrogen-bonded mol-ecules running parallel to [010] are connected via C-H?? inter-actions, forming sheets parallel to the ab plane. Neighbouring sheets are linked via offset ?-? inter-actions [inter-centroid distance = 3.8303?(16)?Å] to form a three-dimensional architecture.

| S-EPMC5418781 | biostudies-literature

Crystal structure of 3,5-di-methyl-phenyl 2-nitro-benzene-sulfonate.

Project description:The title compound, C14H13NO5S, was synthesized via a nucleophilic substitution reaction between 3,5-di-methyl-phenol and 2-nitro-benzene-sulfonyl chloride. The aromatic rings attached to the SO3 group are oriented in a gauche fashion around the ester S-O bond, with a C-S-O-C torsion angle of 84.68?(11)°. The mol-ecules form centrosymmetric dimers via ?-? stacking inter-actions between 3,5-di-methyl-phenyl groups (centroid-centroid distance = 3.709?Å). An inter-molecular S=O?N inter-action between the sulfonyl and nitro groups, with an O?N distance of 2.9840?(18)?Å, organizes the dimers into columns extending along [011]. These columns are further assembled into (111) layers through C-H?O inter-actions.

| S-EPMC4555383 | biostudies-literature

N-(2-Nitro-phenyl-sulfon-yl)-N-(4-nitro-phenyl-sulfon-yl)methyl-amine.

Project description:In the crystal structure of the title compound, C(13)H(11)N(3)O(8)S(2), mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into zigzag chains running parallel to the c axis. Centrosymmetrically related chains are further stabilized by aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.749?(3)?Å] involving adjacent 4-nitro-benzene rings. Intra-molecular C-H?O hydrogen bonds are also present.

| S-EPMC2959441 | biostudies-literature

Isostructural rubidium and caesium 4-(3,5-di-nitro-pyrazol-4-yl)-3,5-di-nitro-pyrazolates: crystal engineering with polynitro energetic species.

Project description:In the structures of the title salts, poly[[μ4-4-(3,5-di-nitro-pyrazol-4-yl)-3,5-di-nitro-pyrazol-1-ido]rubidium], [Rb(C6HN8O8)] n , (1), and its isostructural caesium analogue [Cs(C6HN8O8) n , (2), two independent cations M1 and M2 (M = Rb, Cs) are situated on a crystallographic twofold axis and on a center of inversion, respectively. Mutual inter-molecular hydrogen bonding between the conjugate 3,5-dinito-pyrazole NH-donor and 3,5-di-nitro-pyrazole N-acceptor sites of the anions [N⋯N = 2.785 (2) Å for (1) and 2.832 (3) Å for (2)] governs the self-assembly of the translation-related anions in a predictable fashion. Such one-component modular construction of the organic subtopology supports the utility of the crystal-engineering approach towards designing the structures of polynitro energetic materials. The anionic chains are further linked by multiple ion-dipole inter-actions involving the 12-coordinate cations bonded to two pyrazole N-atoms [Rb-N = 3.1285 (16), 3.2261 (16) Å; Cs-N = 3.369 (2), 3.401 (2) Å] and all of the eight nitro O-atoms [Rb-O = 2.8543 (15)-3.6985 (16) Å; Cs-O = 3.071 (2)-3.811 (2) Å]. The resulting ionic networks follow the CsCl topological archetype, with either metal or organic ions residing in an environment of eight counter-ions. Weak lone pair-π-hole inter-actions [pyrazole-N atoms to NO2 groups; N⋯N = 2.990 (3)-3.198 (3) Å] are also relevant to the packing. The Hirshfeld surfaces and percentage two-dimensional fingerprint plots for (1) and (2) are described.

| S-EPMC8587976 | biostudies-literature

1-Methyl-sulfon-yl-4-nitro-benzene.

Project description:In the title compound, C(7)H(7)NO(4)S, the nitro group is twisted by 10.2?(5) ° out of the plane of the benzene ring. Inversion-related mol-ecules are linked by non-classical C-H?O hydrogen bonds into dimers featuring an R(2) (2)(10) motif.

| S-EPMC2960022 | biostudies-literature

5-Methyl 3-(2-methyl-prop-3-yl) 2,6-di-methyl-4-(2-nitro-sophen-yl)pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(20)H(22)N(2)O(5), a photo-degradation product of the hypertension drug nisoldipine, the dihedral angle between the nitro-sophenyl ring and the pyridine ring is 75.7?(3)°. In the crystal structure, weak C-H?O hydrogen bonds help to establish the packing.

| S-EPMC2983562 | biostudies-literature

Crystal structures of 1-benzene-sulfon-yl-2-methyl-3-(4-nitro-benzoyl)-2,3-di-hydro-1<i>H</i>-indole and 1-benzene-sulfon-yl-2-methyl-3-[(thio-phen-2-yl)carbon-yl]-2,3-di-hydro-1<i>H</i>-indole.

Project description:In the title indole derivatives, C22H16N2O5S, (I) and C20H15NO3S2, (II), the sulfonyl-bound phenyl rings are almost orthogonal to the indole ring system, subtending dihedral angles of 88.33 (10) and 87.58 (16)°, respectively. In both compounds, the sulfonyl S atom has a distorted tetra-hedral geometry [O-S-O = 119.98 (9) and N-S-C = 104.01 (8)° for compound (I) and O-S-O = 120.08 (18) and N-S-C = 104.91 (14)° for compound (II)] and the sum of the bond angles at N indicates sp2 hybridization. The mol-ecules of both (I) and (II) feature intra-molecular C-H⋯O hydrogen bonds that generate S(6) ring motifs with the sulfone O atom. In the crystals, mol-ecules of (I) are linked by C-H-O hydrogen bonds, forming R44(18) ring motifs while mol-ecules of (II) are linked by C-H-O and C-H-S hydrogen bonds, forming R22(12) ring motifs. Compound (II) was refined as an inversion twin.

| S-EPMC5730317 | biostudies-literature

Crystal structure of ebastinium 3,5-di-nitro-benzoate.

Project description:Ebastine, 4-(benzhydr-yloxy)-1-[4-(4-tert-butyl-phen-yl)-4-oxobut-yl]piperidine, reacts with 3,5-di-nitro-benzoic acid in methanol solution to give the title 1:1 salt, ebastinium 3,5-di-nitro-benzoate, C32H40NO2+·C7H3N2O6-. In the cation, the disubstituted aryl ring exhibits orientational disorder over two sets of atomic sites having occupancies 0.706 (4) and 0.294 (6), with a dihedral angle of 41.2 (5)° between the two orientations: the bulky Ph2CH-O- substituent occupies an axial site on the piperidine ring. The two ions in the selected asymmetric unit are linked by a nearly linear N-H⋯O hydrogen bond and this, in combination with two C-H⋯O hydrogen bonds, links the ions into complex sheets.

| S-EPMC5730306 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data