Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,5-Dinitro-N-(1,3-thia-zol-2-yl)benzamide monohydrate.

ABSTRACT: In the title compound, C(10)H(6)N(4)O(5)S·H(2)O, the thia-zole ring is twisted at a dihedral angle of 25.87 (7)° with respect to the benzene ring. The water mol-ecule is linked with the benzamide mol-ecules via N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds. In the crystal, π-π stacking is observed between nearly parallel [dihedral angle = 7.02 (7)°] thia-zole and benzene rings of adjacent mol-ecules, the centroid-centroid distances being 3.7107 (9) and 3.7158 (9) Å, respectively.

SUBMITTER: Saeed S

PROVIDER: S-EPMC3052084 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,5-Dinitro-N-(1,3-thia-zol-2-yl)benzamide monohydrate.

Saeed Sohail S Rashid Naghmana N Wong Wing-Tak WT Hussain Rizwan R

Acta crystallographica. Section E, Structure reports online 20110219 Pt 3

In the title compound, C(10)H(6)N(4)O(5)S·H(2)O, the thia-zole ring is twisted at a dihedral angle of 25.87 (7)° with respect to the benzene ring. The water mol-ecule is linked with the benzamide mol-ecules via N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds. In the crystal, π-π stacking is observed between nearly parallel [dihedral angle = 7.02 (7)°] thia-zole and benzene rings of adjacent mol-ecules, the centroid-centroid distances being 3.7107 (9) and 3.7158 (9) Å, respectively. ...[more]

PMID: 21522411

Similar Datasets

N-(1,3-Thia-zol-2-yl)benzamide.

Project description:The title compound, C(10)H(8)N(2)OS, features a nonplanar mol-ecule [dihedral angle between the two aromatic rings = 43.6 (1)°]. Two mol-ecules are linked by N-H⋯N hydrogen bonds about a centre of inversion, giving rise to a hydrogen-bonded dimer.

| S-EPMC2969069 | biostudies-literature

2,4-Dichloro-N-(1,3-thia-zol-2-yl)benzamide.

Project description:In the mol-ecular structure of the title compound, C(10)H(6)Cl(2)N(2)OS, the dihedral angle between the benzene plane and the plane defined by the amide functionality is 8.6 (1)°, while the thia-zole ring plane is twisted with respect to the amide plane by 68.71 (5)°. In the crystal, pairs of inter-molecular N-H⋯N hydrogen-bond inter-actions connect the mol-ecules into inversion dimers. π-π inter-actions are also observed between neighbouring thia-zole and phen-yl rings [centroid-centroid distance = 3.5905 (13) Å] and a weak C-H⋯π interaction also occurs.

| S-EPMC3011524 | biostudies-literature

2-(1,3-Thia-zol-4-yl)benzimidazolium nitrate monohydrate.

Project description:In the title compound, C(10)H(8)N(3)S(+)·NO(3) (-)·H(2)O, one of the N atoms of the benzimidazole unit is protonated, unlike than that in the thia-zole group. This protonation leads to equalization of the bond angles at the two N atoms of the benzimidazole group. The benzimidazole and thia-zole systems are almost coplanar, forming a dihedral angle of 0.5 (2)°. In the crystal, the nitrate anion and water mol-ecule bridge the thia-bendazolium cations through N-H⋯O and O-H⋯O hydrogen bonds, leading to a supra-molecular network based on an infinite one-dimensional chain using [001] as base vector.

| S-EPMC2984023 | biostudies-literature

N-(5-Chloro-1,3-thia-zol-2-yl)-2,4-difluoro-benzamide.

Project description:The title compound, C(10)H(5)ClF(2)N(2)OS, was obtained by linking an amino heterocycle and a substituted benzoyl chloride. The dihedral angle between the two rings is 41.2 (2)° and the equalization of the amide C-N bond lengths reveals the existence of conjugation between the benzene ring and the thia-zole unit. In the crystal, pairs of N-H⋯N hydrogen bonds link mol-ecules into inversion dimers. Non-classical C-H⋯F and C-H⋯O hydrogen bonds stabilize the crystal structure.

| S-EPMC3379424 | biostudies-literature

(E)-Methyl 1,3-thia-zol-2-yl ketone 2,4-dinitro-phenyl-hydrazone.

Project description:Crystals of the title compound, C(11)H(9)N(5)O(4)S, were obtained from a condensation reaction of 2,4-dinitro-phenyl-hydrazine and methyl 1,3-thia-zol-2-yl ketone. Excluding two methyl H atoms, the mol-ecule displays a planar structure, the dihedral angle between the terminal thia-zole and benzene rings being 1.82 (8)°. The imino group links with adjacent nitro and thia-zole groups by intra-molecular bifurcated hydrogen bonding. The centroid-centroid separation of 3.7273 (11) Å between nearly parallel benzene and thia-zole rings of adjacent mol-ecules indicates the existence of π-π stacking in the crystal structure. Weak inter-molecular C-H⋯O hydrogen bonding is also observed.

| S-EPMC2961542 | biostudies-literature

Crystal structure of 2-fluoro-N-(1,3-thia-zol-2-yl)benzamide.

Project description:In the title compound, C10H7FN2OS, the mean plane of the central amide fragment (r.m.s. deviation = 0.048 Å) makes dihedral angles of 35.28 (8) and 10.14 (12)° with those of the fluoro-benzene and thia-zole rings, respectively. The thia-zole S and amide O atoms lie to the same side of the mol-ecule. In the crystal, pairs of N-H⋯N hydrogen bonds connect the mol-ecules into inversion dimers with R 2 (2)(8) motifs, and weak C-H⋯O inter-actions connect the mol-ecules into C(6) [001] chains. Together, the N-H⋯N and C-H⋯O hydrogen bonds generate (100) sheets.

| S-EPMC4645012 | biostudies-literature

N-(5-Nitro-1,3-thia-zol-2-yl)-4-(tri-fluoro-meth-yl)benzamide.

Project description:There are two independent and conformationally dissimilar mol-ecules (A and B) in the asymmetric unit of the title compound, C11H6F3N3O3S; the dihedral angles between the benzene and thia-zole rings are 33.8 (2)° in A and 59.7 (2)° in B. The similarity of the C-N bond lengths in the amide group [1.379 (5) and 1.358 (5) Å for A, and 1.365 (5) and 1.363 (5) Å for B] indicates the presence of conjugation between the two rings. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds, forming chains extending along [010]; weak N-H⋯Oamide inter-actions are also present in the structure.

| S-EPMC3685087 | biostudies-literature

Crystal structure of 2-nitro-N-(5-nitro-1,3-thia-zol-2-yl)benzamide.

Project description:In the title compound, C10H6N4O5S, the mean plane of the non-H atoms of the central amide fragment C-N-C(=O)-C [r.m.s. deviation = 0.0294 Å] forms dihedral angles of 12.48 (7) and 46.66 (9)° with the planes of the thia-zole and benzene rings, respectively. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along [001]. In addition, weak C-H⋯O hydrogen bonds link these chains, forming a two-dimensional network, containing R (4) 4(28) ring motifs parallel to (100).

| S-EPMC4257378 | biostudies-literature

3,5-Dinitro-N-(4-nitro-phen-yl)benzamide.

Project description:In the title mol-ecule, C(13)H(8)N(4)O(7), the amide fragment has an anti configuration. The mean planes of the two benzene rings form a dihedral angle of 7.78 (4)°. The mean planes of the three nitro groups are twisted by 6.82 (3), 5.01 (4) and 18.94 (7)° with respect to the benzene rings to which they are attached. In the crystal, mol-ecules are linked by weak inter-molecular N-H⋯O hydrogen bonds into chains along [100].

| S-EPMC3011508 | biostudies-literature

N-(4-Bromo-phen-yl)-3,5-dinitro-benzamide.

Project description:The title mol-ecule, C(13)H(8)BrN(3)O(5), is slightly twisted, with the dihedral angle between the two benzene rings being 5.9 (1)°. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into one-dimensional chains running along [101]. Further stabilization of the crystal structure is provided by π-π inter-actions [shortest centroid-centroid distance = 3.6467 (17) Å].

| S-EPMC3254366 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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