Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Phenyl-1,2,4-tri-aza-spiro-[4.4]non-1-ene-3-thione.

ABSTRACT: In the title compound, C12H13N3S, the 4,5-di-hydro-3H-1,2,4-triazole system is nearly planar [maximum deviation = 0.014?(2)?Å], while the cyclo-pentane ring adopts a half-chair conformation. The dihedral angle between the mean plane of the 4,5-di-hydro-3H-1,2,4-triazole-3-thione ring and the phenyl ring is 85.49?(14)°, with the S atom 0.046?(1)?Å out of the former plane. The crystal structure is stabilized only by van der Waals inter-actions. The investigated crystal was found to be a non-merohedral two-component twin by a 180° rotation about c*, with a refined value of the minor twin fraction of 0.12203?(18).

SUBMITTER: Mague JT

PROVIDER: S-EPMC3998538 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Phenyl-1,2,4-tri-aza-spiro-[4.4]non-1-ene-3-thione.

Mague Joel T JT Mohamed Shaaban K SK Akkurt Mehmet M Hassan Alaa A AA Albayati Mustafa R MR

Acta crystallographica. Section E, Structure reports online 20140315 Pt 4

In the title compound, C12H13N3S, the 4,5-di-hydro-3H-1,2,4-triazole system is nearly planar [maximum deviation = 0.014 (2) Å], while the cyclo-pentane ring adopts a half-chair conformation. The dihedral angle between the mean plane of the 4,5-di-hydro-3H-1,2,4-triazole-3-thione ring and the phenyl ring is 85.49 (14)°, with the S atom 0.046 (1) Å out of the former plane. The crystal structure is stabilized only by van der Waals inter-actions. The investigated crystal was found to be a non-merohe ...[more]

PMID: 24826140

Similar Datasets

4-Phenyl-1,2,4-tri-aza-spiro-[4.6]undec-1-ene-3-thione.

Project description:In the title compound, C14H17N3S, the plane of the phenyl ring makes a dihedral angle of 74.90?(4)° with that of the tri-aza-thione ring (r.m.s. deviation = 0.001?Å), while the seven-membered ring adopts a twist-chair conformation. No specific intermolecular interactions are discerned in the crystal packing.

| S-EPMC4051002 | biostudies-literature

4-Phenyl-1,2,4-tri-aza-spiro-[4.5]dec-1-ene-3-thione.

Project description:In the title compound, C13H15N3S, the 4,5-di-hydro-3H-1,2,4-triazole ring is nearly planar [maximum deviation = 0.020?(1)?Å], while the cyclo-hexane ring adopts a chair conformation. The dihedral angle between the 4,5-di-hydro-3H-1,2,4-triazole ring and the phenyl ring is 74.68?(7)°. No specific inter-molecular inter-actions are discerned in the crystal packing.

| S-EPMC3793756 | biostudies-literature

4'-Phenyl-3,4-di-hydro-2H-spiro-[naph-tha-lene-1,3'-[1,2,4]triazole]-5'-thione.

Project description:In the title mol-ecule, C17H15N3S, the phenyl group makes a dihedral angle of 57.29?(11)° with the mean plane of the triazole ring, which in turn makes an angle of 86.83?(12)° with the plane of the aromatic portion of the tetra-hydro-naphthalene moiety. In the crystal, mol-ecules are linked by weak C-H?S hydrogen bonds into supra-molecular chains propagating along the a-axis direction. Weak C-H?? inter-actions are also observed.

| S-EPMC4051013 | biostudies-literature

4-(2-Methoxy-phenyl)-3-(3,4,5-tri-methoxy-phen-ethyl)-2H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C(20)H(23)N(3)O(4)S, is an important biologically active heterocyclic compound. The five-membered ring is oriented with respect to the six-membered rings at dihedral angles of 78.60 (3) (trimethoxyphenyl ring) and 71.57 (3)° (methoxyphenyl ring). In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into infinite chains along the c axis.

| S-EPMC2924210 | biostudies-literature

[1H-1,2,4-Triazole-5(4H)-thione-?S]bis-(tri-phenyl-phosphane-?P)(nitrato-?O)silver(I) methanol monosolvate.

Project description:In the title complex, [Ag(NO3)(C2H3N3S)(C18H15P)2]·CH3OH, the Ag(I) ion exhibits a distorted tetra-hedral coordination geometry formed by two P atoms from two tri-phenyl-phosphine ligands, one S atom from a 1H-1,2,4-triazole-5(4H)-thione ligand and one O atom from a nitrate ion. In the crystal, complex and solvent mol-ecules are linked by O-H?O and N-H?O hydrogen bonds forming a chain along the b-axis direction. The chains are linked by weak C-H?O hydrogen bonds forming a two-dimensional supra-molecular architecture parallel to (001). In addition, an intra-molecular N-H?O hydrogen bond is observed.

| S-EPMC3998265 | biostudies-literature

Crystal structures of 2,3,8,9,14,15-hexa-methyl-5,6,11,12,17,18-hexa-aza-tri-naphthyl-ene and 2,3,8,9,14,15-hexa-phenyl-5,6,11,12,17,18-hexa-za-tri-naphthyl-ene di-chloro-methane disolvate.

Project description:The crystal structures of two substituted HATN (hexa-aza-tri-naphthyl-ene) derivatives, namely 2,3,8,9,14,15-hexa-methyl- and 2,3,8,9,14,15-hexa-phenyl-5,6,11,12,17,18- hexa-zatri-naphthyl-ene (HATNMe6 and HATNPh6), are reported. Whereas the structure of the methyl-substituted derivative (HATNMe6) contains no solvent mol-ecules (C30H24N6), the hexa-phenyl-substituted structure (HATNPh6) contains two mol-ecules of di-chloro-methane (C60H36N6·2CH2Cl2). This class of planar bridging ligands is known for its electron-deficient systems and its ability to form ?-? stacking inter-actions. Indeed, in both crystal structures strong ?-? stacking inter-actions are observed, but with different packing features. The di-chloro-methane mol-ecules in the crystal structure of HATNPh6 are situated in the voids and are involved in C-H?N contacts to the nitro-gen atoms of the pyrazine units.

| S-EPMC5956329 | biostudies-literature

(5R)-Ethyl 6-benzyl-8,8-dimethyl-7,9-dioxo-1-oxa-2,6-diaza-spiro-[4.4]non-2-ene-3-carboxyl-ate.

Project description:In the title compound, C(18)H(20)N(2)O(5), the pyrrolidine ring adopts an envelope conformation with the C atom bonded to the methyl groups as the flap. The dihydro-isoxazole ring is essentially planar (r.m.s. deviation = 0.041?Å) and forms a dihedral angle of 65.19?(6)° with the phenyl ring. In the crystal, neighbouring mol-ecules are linked into chains along [110] by inter-molecular C-H?O hydrogen bonds and weak C-H?? inter-actions involving the phenyl ring.

| S-EPMC2971144 | biostudies-literature

exo-1,7-Dimethyl-4-phenyl-10-oxa-4-aza-tri-cyclo-[5.2.1.0(2,6)]dec-8-ene-3,5-dione.

Project description:The title compound, C16H15NO3, consists of an oxabicycle fused to an N-phenyl-substituted pyrrolidine ring anti to the double bond, affording the exo isomer. In the oxabicycle system, the six-membered ring presents a boat conformation, while the heterocyclic rings show envelope conformations with the O atom projected out of the plane. In the crystal, adjacent mol-ecules are linked via weak C-H?O hydrogen bonds, forming chains propagating along the a-axis direction. The chains are linked by C-H?? inter-actions, forming two-dimensional networks lying parallel to the ac plane.

| S-EPMC3885034 | biostudies-literature

4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(8)H(8)N(4)S, the planar triazole ring forms a dihedral angle of 13.7?(2)° with the phenyl ring. The crystal structure is stabilized by inter-molecular N-H?S hydrogen-bond inter-actions, linking the mol-ecules into chains along the a axis.

| S-EPMC2961480 | biostudies-literature

1'-Acetyl-3-phenyl-6-oxa-4-thia-2-aza-spiro-[bicyclo-[3.2.0]hept-2-ene-7,3'-indolin]-2'-one.

Project description:In the title indoline compound, C(19)H(14)N(2)O(3)S, the pyrrolidine ring adopts an envelope conformation with the four-connected (spiro) C atom as the flap [displacement = 0.148 (3) Å]. The mean plane formed through the indoline unit is inclined at dihedral angles of 89.92 (16) and 59.54 (12)° with the thia-zole and phenyl rings, respectively; the dihedral angle between the latter rings is 9.55 (14)°. In the crystal, pairs of inter-molecular C-H⋯O hydrogen bonds link neighbouring mol-ecules into inversion dimers, producing R(2) (2)(6) hydrogen-bond ring motifs. Weak inter-molecular C-H⋯π as well as π-π inter-actions [centroid-centroid distance = 3.4041 (15) Å] further consolidate the crystal structure.

| S-EPMC3007916 | 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