Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Acetyl-3-(5-phenyl-1H-pyrazol-3-yl)-1,3,4-thia-diazol-2(3H)-one monohydrate.

ABSTRACT: In the title hydrate, C13H10N4O2S·H2O, the dihedral angles between the central pyrazole ring and its pendant phenyl and thia-diazole rings are 9.93?(8) and 4.56?(7)°, respectively. In the crystal, the components are linked by N-H?O, O-H?N and O-H?O hydrogen bonds, generating [100] chains incorporating R 4 (4)(10) loops. A weak C-H?O inter-action helps to consolidate the packing.

SUBMITTER: Asiri AM

PROVIDER: S-EPMC3648319 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-Acetyl-3-(5-phenyl-1H-pyrazol-3-yl)-1,3,4-thia-diazol-2(3H)-one monohydrate.

Asiri Abdullah M AM Arshad Muhammad Nadeem MN Obaid Abdullah Y AY Mustafa Ghulam G

Acta crystallographica. Section E, Structure reports online 20130427 Pt 5

In the title hydrate, C13H10N4O2S·H2O, the dihedral angles between the central pyrazole ring and its pendant phenyl and thia-diazole rings are 9.93 (8) and 4.56 (7)°, respectively. In the crystal, the components are linked by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds, generating [100] chains incorporating R 4 (4)(10) loops. A weak C-H⋯O inter-action helps to consolidate the packing. ...[more]

PMID: 23723939

Similar Datasets

5-Meth-oxy-1,3,4-thia-diazol-2(3H)-one.

Project description:The three mol-ecules in the asymmetric unit of the title compound, C(3)H(4)N(2)O(2)S, are connected via N-H?O hydrogen bonds, forming layers normal to [001]. The rings of the mol-ecules are approximately planar, with r.m.s. deviations of 0.0051?(1), 0.0044?(1) and 0.0111?(1)?Å.

| S-EPMC3275225 | biostudies-literature

5-Amino-1,3,4-thia-diazol-2(3H)-one.

Project description:The asymmetric unit of the title compound, C(2)H(3)N(3)OS, contains three independent mol-ecules which are essentially planar, with r.m.s. deviations of 0.011?(2)-0.027?(2)?Å from the mean plane defined by the seven non-H atoms. In the crystal, N-H?N and N-H?O hydrogen bonds link the mol-ecules into a sheet parallel to the (111) plane.

| S-EPMC3344135 | biostudies-other

Crystal structure of a monoclinic polymorph of 5-amino-1,3,4-thia-diazol-2(3H)-one.

Project description:The title compound, C2H3N3OS, is a monoclinic (P21/c) polymorph of the previously reported triclinic structure [Kang et al. (2012 ?). Acta Cryst. E68, o1198]. The asymmetric unit contains two independent mol-ecules which are essentially planar, with r.m.s. deviations of 0.001 and 0.032?Å from the mean plane defined by the seven non-H atoms. In the crystal, N-H?N and N-H?O hydrogen bonds link the mol-ecules into a sheet parallel to (111).

| S-EPMC4186073 | biostudies-literature

5-Methyl-1,3-diphenyl-N-(5-phenyl-1,3,4-thia-diazol-2-yl)-1H-pyrazole-4-carboxamide.

Project description:The asymmetric unit of the title compound C25H19N5OS, contains two mol-ecules, A and B. In mol-ecule A, the dihedral angles between the pyrazole ring and the C-bound phenyl group, the N-bound phenyl group and the thia-diazole ring are 32.30?(14), 52.25?(14) and 34.94?(12)°, respectively. The corresponding angles in mol-ecule B are 33.32?(14), 50.67?(15), and 70.30?(12)°, respectively. In the crystal, the A and B mol-ecules are linked by pairs of N-H?N hydrogen bonds, generating R 2 (2)(8) loops. This dimer linkage is reinforced by two C-H?O hydrogen bonds and one C-H?N hydrogen bond.

| S-EPMC3885020 | biostudies-literature

5,5'-[1,4-Phenyl-enebis(methyl-enesulfanedi-yl)]bis-[1,3,4-thia-diazol-2(3H)-one] dimethyl sulfoxide disolvate.

Project description:The asymmetric unit of the title compound, C(12)H(10)N(4)O(2)S(4)·2C(2)H(6)OS, contains one half of the p-xylene mol-ecule and one dimethyl sulfoxide mol-ecule. The p-xylene mol-ecule is located about a crystallographic inversion centre. In the mol-ecule, the thia-diazole and benzene rings are almost perpendicular to one another, with a dihedral angle of 88.95?(6)°. In the crystal, an N-H?O hydrogen bond is observed between the two components. The dimethyl sulfoxide mol-ecule is disordered over two orientations with an occupancy ratio of 0.879?(1):0.121?(1).

| S-EPMC3297851 | biostudies-other

Bis[(5-phenyl-1,3,4-thia-diazol-2-yl)sulfan-yl]methane.

Project description:The asymmetric unit of the title compound, C(17)H(12)N(4)S(4), contains one half-mol-ecule situated on a twofold rotational axis. In the mol-ecule, the thia-diazole and attached phenyl rings are twisted by 5.8?(3)°.

| S-EPMC3011391 | biostudies-literature

1,4-Bis[(5-phenyl-1,3,4-thia-diazol-2-yl)sulfan-yl]butane.

Project description:The asymmetric unit of the title compound, C(20)H(18)N(4)S(4), contains one half-mol-ecule situated on a twofold rotation axis, in which the thia-diazole and phenyl rings are twisted by 7.2?(3)°. In the crystal, weak inter-molecular C-H?? inter-actions link the mol-ecules into layers parallel to (103).

| S-EPMC3052050 | biostudies-literature

Crystal structure of 2-amino-5-methyl-sulfanyl-1,3,4-thia-diazol-3-ium chloride monohydrate.

Project description:The title salt, C3H6N3S2 (+)·Cl(-)·H2O, crystallized with two organic cations, two chloride anions and two water mol-ecules in the asymmetric unit. The methyl C atoms deviate from their respective bound ring planes by 0.081 and 0.002?Å. In the crystal, the components are connected via N-H?O, N-H?Cl and O-H?Cl hydrogen bonds, forming sheets lying parallel to (100). The sheets are linked into bilayers by O-H?Cl hydrogen bonds involving the chloride ions and water mol-ecules. Within the bilayers there are ?-? inter-actions [inter-centroid distances = 3.4654?(4) and 3.4789?(4)?Å] involving inversion-related cations.

| S-EPMC4186122 | biostudies-literature

N-[(3-Methyl-5-phen-oxy-1-phenyl-pyrazol-4-yl)carbon-yl]-N'-(5-propyl-1,3,4-thia-diazol-2-yl)thio-urea.

Project description:In the crystal structure of the title compound, C(23)H(22)N(6)O(2)S(2), there are two intra-molecular N-H?O hydrogen bonds. The propyl chain is disordered over two sites, with occupancy factors of 0.639?(5) and 0.361?(5).

| S-EPMC2960310 | biostudies-literature

5-Acetyl-3-hy-droxy-4-phenyl-4,5-dihydro-1H-1,5-benzodiazepin-2(3H)-one.

Project description:In the title compound, C(17)H(16)N(2)O(3), the seven-membered diazepine ring adopts a boat conformation with the hy-droxy-substituted C atom at the prow and fused benzene ring C atoms at the stern. The phenyl substituent occupies an equatorial position. The amino group of the ring system is a hydrogen-bond donor to the oxo O atom of an inversion-related mol-ecule, and the hy-droxy group is a hydrogen-bond donor to the acetyl O atom of another inversion-related mol-ecule. The two hydrogen bonds generate a ribbon motif parallel to [10[Formula: see text]] in the crystal structure.

| S-EPMC3238984 | 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