Browse
Submit Data
Databases
API
Help

Dataset Information

5 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of N-[6-amino-5-(benzo[d]thia-zol-2-yl)-3-cyano-4-methyl-sulfanyl-2-oxo-1,2-di-hydro-pyridin-1-yl]-4-methyl-benzene-sulfonamide di-methyl-formamide monosolvate.

ABSTRACT: In the title compound, C21H17N5O3S3·C3H7NO, the toluene-sulfonamide ring and the combined ring system involving the pyridone and benzo-thia-zole rings subtend an inter-planar angle of 39.86?(4)°. The pyridone and benzo-thiazyl rings are linked by the intra-molecular hydrogen bond N-Hamine?Nthia-zole. The DMF O atom accepts two classical hydrogen bonds. The mol-ecules are linked by hydrogen bonds and an S?O contact to form layers parallel to the bc plane.

SUBMITTER: Azzam RA

PROVIDER: S-EPMC5730231 | biostudies-other | 2017 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Crystal structure of N-[6-amino-5-(benzo[d]thia-zol-2-yl)-3-cyano-4-methyl-sulfanyl-2-oxo-1,2-di-hydro-pyridin-1-yl]-4-methyl-benzene-sulfonamide di-methyl-formamide monosolvate.

Azzam Rasha A RA Elgemeie Galal H GH Elsayed Rasha E RE Jones Peter G PG

Acta crystallographica. Section E, Crystallographic communications 20171103 Pt 12

In the title compound, C21H17N5O3S3·C3H7NO, the toluene-sulfonamide ring and the combined ring system involving the pyridone and benzo-thia-zole rings subtend an inter-planar angle of 39.86 (4)°. The pyridone and benzo-thiazyl rings are linked by the intra-molecular hydrogen bond N-Hamine⋯Nthia-zole. The DMF O atom accepts two classical hydrogen bonds. The mol-ecules are linked by hydrogen bonds an ...[more]

PMID: 29250394

Similar Datasets

Crystal structure of N-(2-amino-5-cyano-4-methyl-sulfanyl-6-oxo-1,6-dihydropyrimidin-1-yl)-4-bromo-benzene-sulfonamide di-methyl-formamide monosolvate.

Project description:The title compound, C12H10BrN5O3S2·C3H7NO, displays an almost planar amine group. The inter-planar angle between the rings is 31.72?(6)°. The residues are associated into ribbons parallel to [110] by three classical hydrogen bonds; one from each amine Hamine to ODMF and one from NHamide to Ooxo. Adjacent ribbons are connected by translation parallel to the c axis by a 'weak' hydrogen bond Hmeth-yl?Osulfon-yl to form a layer structure parallel to (1-10), while a further contact Hbromo-phen-yl?Osulfon-yl connects the residues in the third dimension.

| S-EPMC4645039 | biostudies-literature

N'-(3-Sulfanyl-idene-3,4-di-hydro-quinoxalin-2-yl)benzohydrazide di-methyl-formamide monosolvate.

Project description:The 2-sulfanyl-idene-3,4-di-hydro-quinoxalin-2-yl ring system of the title solvate, C15H12N4OS·C3H7NO, is essentially planar, the maximum deviation from the mean plane being 0.024?(2)?Å for the thione C atom. The mean plane through the fused-ring system is almost perpendicular to the terminal phenyl ring, as indicated by the dihedral angle of 70.05?(8)°. In the crystal, the main and solvent mol-ecules are linked by N-H?O hydrogen bonds, forming a layer parallel to (010).

| S-EPMC3793763 | biostudies-literature

Crystal structure of potassium [4-amino-5-(benzo[d]thia-zol-2-yl)-6-(methyl-sulfan-yl)pyrimidin-2-yl](phenyl-sulfon-yl)aza-nide di-methyl-formamide monosolvate hemihydrate.

Project description:The title compound, K+·C18H14N5O2S3 -·C3H7NO·0.5H2O, was obtained in a reaction designed to deliver a neutral 2-pyrimidylbenzo-thia-zole. The anion is deprotonated at the sulfonamide nitro-gen. The asymmetric unit of the title compound contains two potassium cations, two anions, two mol-ecules of DMF and one of water. The anions display some conformational differences but each contains an intra-molecular N-H?Nbenzo-thia-zole hydrogen bond. The potassium ions both display a highly irregular six-coordination, different for each potassium ion. The anions, together with the DMF and water mol-ecules, are linked by four classical hydrogen bonds to form chains parallel to the b-axis direction.

| S-EPMC6399705 | biostudies-literature

Penta-aqua-(di-methyl-formamide)-cobalt(II) sulfate di-methyl-formamide monosolvate.

Project description:The title compound, [Co(C3H7NO)(H2O)5]SO4·C3H7NO, contains five aqua ligands, a Co(II) atom, a sulfate ion and both a coordinating and a non-coordinating di-methyl-formamide (DMF) mol-ecule. The DMF solvent mol-ecule lies between the complex units, which are located along the b axis. The sulfate ion is for charge balance. The Co(II) atom has distorted octa-hedral coordination geometry, being ligated by five aqua ligands and the O atom of the DMF ligand. O-H?O hydrogen bonds between the aqua ligands and the sulfate anion and non-coordinating DMF molecule lead to the formation of a three-dimensional network. Since all constituents lie on a mirror plane, the H atoms of all methyl groups and of one of the aqua ligands are equally disordered over two positions.

| S-EPMC3772413 | biostudies-literature

2-(6-Bromo-benzo[d]thia-zol-2-yl)-5,5-di-methyl-thia-zol-4(5H)-one.

Project description:The title compound, C12H9BrN2OS2, was obtained by reacting 6-bromo-benzo[d]thia-zole-2-carbo-nitrile in iso-propanol with ethyl 2-mercapto-2-methyl-propano-ate at reflux temperature for several hours. The resulting di-methyl-oxyluciferin derivative shows partial double-bond character of the carbon-carbon bond between the two heterocyclic moieties [C-C = 1.461?(3)?Å]. This double bond restricts rotation around this C-C axis, therefore leading to an almost planar mol-ecular structure [N-C-C-S torsion angle = 9.7?(3)°]. The five-membered thiazoline ring is not completely planar as a result of the bulky S atom [C-S-C-C torsion angle = 5.17?(12)°].

| S-EPMC3885071 | biostudies-literature

4-Methyl-N-(4-methyl-phenyl-sulfon-yl)-N-[4-(4-methyl-phen-yl)-1,3-thia-zol-2-yl]benzene-sulfonamide.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C24H22N2O4S3. In each, the sulfonamide N atoms reveal nearly a trigonal-planar geometry with two S atoms of the O=S=O groups and one C atom of the thia-zole ring; the angles around the N atoms are between 117.00?(13) and 123.86?(9)°. The methyl-phenyl-sulfonyl groups are in anti conformations, forming dihedral angles of 78.00?(7)/72.53?(5) and 77.09?(6)/71.50?(7)° with the trigonal S-N-S planes in the two mol-ecules. The thia-zole groups are rotated around the C-N bonds and are almost perpendicular to the S-N-S plane [dihedral angles of 78.00?(7)/72.53?(5) and 77.09?(6)/71.50?(7)°]. In the crystal, pairs of C-H?O inter-actions, with the O atoms of the sulfonamide groups as acceptors, link each of the independent mol-ecules into inversion dimers.

| S-EPMC3914048 | biostudies-literature

Crystal structure of (E)-4-methyl-N-{2-[2-(4-nitro-benzyl-idene)hydrazin-1-yl]-2-oxoeth-yl}benzene-sulfonamide N,N-di-methyl-formamide monosolvate.

Project description:The mol-ecule of the title Schiff base compound, C16H16N4O5S·C3H7NO, displays a trans conformation with respect to the C=N double bond. The C-N and N-N bonds are relatively short compared to their normal bond lengths, indicating some degree of delocalization in the mol-ecule. The mol-ecule is bent at the S atom, with an S-N-C-C torsion angle of 164.48?(11)°. The dihedral angle between the two aromatic rings is 84.594?(7)°. Inter-molecular N-H?O and C -H?O hydrogen bonds connect centrosymmetrically related mol-ecules into dimers forming rings of R33(11) and R22(10) graph-set motif stacked along the a axis into a columnar arrangement. The mol-ecular columns are further linked into a three-dimensional network by C-H?? inter-actions.

| S-EPMC5683490 | biostudies-literature

Ethyl 2-[2-(2,4-diphenyl-3-aza-bicyclo-[3.3.1]nonan-9-yl-idene)hydrazin-1-yl]-4-methyl-1,3-thia-zole-5-carboxyl-ate di-methyl-formamide monosolvate.

Project description:In the title mol-ecule, C27H30N4O2S·C3H7NO, the fused piperidine and cyclo-hexane rings adopt a twin chair conformation and the phenyl groups occupy equatorial sites. The phenyl rings make a dihedral angle of 40.74 (2)°. In the crystal, the di-methyl-formamide solvent mol-ecule is connected to the main mol-ecule by an N-H⋯O hydrogen bond. An additional N-H⋯O hydrogen bond connects mol-ecules into chains along [100]. Pairs of weak C-H⋯O hydrogen bonds connect inversion-related chains. The ethyl group was refined as disordered over two sets of sites with an occupancy ratio of 0.660 (17):0.340 (17).

| S-EPMC3914099 | biostudies-literature

Crystal structure of poly[[[μ4-5-(9H-carbazol-9-yl)isophthalato][μ3-5-(9H-carbazol-9-yl)isophthalato]bis-(di-methyl-formamide)(methanol)dizinc] di-methyl-formamide monosolvate].

Project description:The structure of the polymeric title compound, {[Zn2(C20H11NO4)2(C3H7NO)2(CH3OH)]·C3H7NO} n , comprises carbazolylisophthalate moieties connecting dimetallic tetra-carboxyl-ate zinc secondary building units (SBUs) parallel to [100] and [010], leading to a layer-like arrangement parallel to (001). Each SBU consists of two Zn atoms in slightly distorted tetra-hedral and octa-hedral coordination environments [Zn⋯Zn = 3.5953 (6) Å]. Three carboxyl-ate groups bridge the two Zn atoms in a μ2-O:O' mode, whereas the fourth coordinates through a single carboxyl-ate O atom (μ1-O). The O atoms of two di-methyl-formamide (DMF) and one methanol mol-ecule complete the Zn coordination spheres. The methanol ligand inter-acts with the noncoordinating DMF mol-ecule via an O-H⋯O hydrogen bond of medium strength. Carbazoles between the layers inter-digitate through weak C-H⋯.π inter-actions to form a laminar solid stacked along [010]. Two kinds of C-H⋯π inter-actions are present, both with a distance of 2.64 Å, between the H atoms and the centroids, and a third C-H⋯π inter-action, where the aromatic H atom is located above the carbazole N-atom lone pair (H⋯N = 2.89 Å). Several C-H⋯O inter-actions occur between the coordinating DMF mol-ecule, the DMF solvent mol-ecule, and ligating carboxyl-ate O atoms.

| S-EPMC4571380 | biostudies-literature

Poly[[(?2-benzene-1,3-di-carboxyl-ato){?2-1,4-bis-[(1H-imidazol-1-yl)meth-yl]benzene}-cadmium] di-methyl-formamide monosolvate].

Project description:The title coordination polymer, {[Cd(C8H4O4)(C14H14N4)]·C3H7NO} n , was synthesized by solvothermal reaction of metallic cadmium with the semi-rigid neutral ligand 1,4-bis-[(1H-imidazol-1-yl)meth-yl]benzene (bix) and the V-shaped benzene-1,3-di-carb-oxy-lic acid (m-H2bdc). The structure exhibits a pseudo-C-centring which is almost fulfilled by the polymeric metal complex but not by the solvent dimethylform-amide (DMF) mol-ecules. The asymmetric unit contains two independent Cd(II) ions, two m-bdc(2-) ligands, one and two half bix ligands, and two solvent DMF mol-ecules. The Cd(II) ions are both five-coordinated by three O atoms from two different m-bdc(2-) ligands and two N atoms from two different bix ligands in a distorted square-pyramidal geometry. The m-bdc(2-) ligands adopt a chelate-monodentate coordination mode, connecting neighboring Cd(II) ions into a zigzag chain parallel to [110]. Adjacent chains are further cross-linked by bix ligands, giving rise to a puckered sheet nearly perpendicular to the chain direction. Thus, each Cd(II) ion is connected to four neighboring Cd(II) ions through two m-bdc(2-) anions and two bix ligands, giving rise to the final non-inter-penetrating uninodal layer with sql (4,4) topology.

| S-EPMC3884267 | biostudies-literature