Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,4,7-Trimethyl-2-(4-methyl-phen-yl)-2H-pyrazolo-[3,4-d]pyridazin-5-ium thio-cyanate.

ABSTRACT: 1,1'-[5-Methyl-1-(4-methyl-phen-yl)-1H-pyrazole-3,4-di-yl)di-ethan-one condenses with thio-semicarbazide in the presence of acetic acid to form the title salt, C(15)H(17)N(4) (+)·NCS(-). The fused-ring system of the cation is almost planar (r.m.s. deviation = 0.020?Å) and the aromatic substituent is aligned at an angle of 48.2?(1)° with respect to the mean plane of the fused-ring system. The N atom at the 5-position is protonated and forms a N-H?N hydrogen bond to the thio-cyanate cointer-ion.

SUBMITTER: Abdel-Aziz HA

PROVIDER: S-EPMC3011493 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,4,7-Trimethyl-2-(4-methyl-phen-yl)-2H-pyrazolo-[3,4-d]pyridazin-5-ium thio-cyanate.

Abdel-Aziz Hatem A HA Bari Ahmed A Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20101127 Pt 12

1,1'-[5-Methyl-1-(4-methyl-phen-yl)-1H-pyrazole-3,4-di-yl)di-ethan-one condenses with thio-semicarbazide in the presence of acetic acid to form the title salt, C(15)H(17)N(4) (+)·NCS(-). The fused-ring system of the cation is almost planar (r.m.s. deviation = 0.020 Å) and the aromatic substituent is aligned at an angle of 48.2 (1)° with respect to the mean plane of the fused-ring system. The N atom at the 5-position is protonated and forms a N-H⋯N hydrogen bond to the thio-cyanate cointer-ion. ...[more]

PMID: 21589616

Similar Datasets

2-(4-Bromo-phen-yl)-3,4-dihydro-isoquinolin-2-ium thio-cyanate hemihydrate.

Project description:In the title hemihydrated salt, C(15)H(13)BrN(+)·NCS(-)·0.5H(2)O, the two benzene rings are aligned at a dihedral angle of 46.9?(1)°. The six-membered heterocycle of the dihydro-isoquinoline unit adopts a half-chair conformation. The water mol-ecule and thio-cyanate ion are linked by O-H?N hydrogen bonds, generating a four-membered ring motif. In addition, C-H?O and C-H?S inter-actions link the components into a chain along the c axis. ?-? inter-actions [centroid-centroid distance = 3.974?(2)?Å] link the chains into sheets and further ?-? [centroid-centroid distance = 3.746?(2)?Å] and C-H?? inter-actions give rise to a three-dimensional nework.

| S-EPMC3201475 | biostudies-literature

Diclomezine: 6-(3,5-dichloro-4-methyl-phen-yl)pyridazin-3(2H)-one.

Project description:In the title compound, C(11)H(8)Cl(2)N(2)O, the benzene and pyridazine rings are tilted by 8.6?(1)° relative to each other. In the crystal, pairs of inter-molecular N-H?O hydrogen bonds form centrosymmetric dimers. ?-? contacts with centroid-centroid distances of 3.698?(2) and 3.751?(1)?Å and halogen-halogen inter-actions [3.379?(1)?Å] also stabilize the structure.

| S-EPMC3011476 | biostudies-literature

2-Methyl-benzimidazolium thio-cyanate.

Project description:In the crystal structure of the title compound, C(8)H(9)N(2) (+)·SCN(-), the nearly planar 2-methyl-benzimidazolium cation [r.m.s. deviation = 0.0123?(4)?Å] is perpendicular to a mirror plane and the methyl H atoms are disordered about the mirror plane with equal occupancies. The thio-cyanate anion also lies on a mirror plane. N-H?N hydrogen bonds link the components into an infinite chain along the b axis.

| S-EPMC3009281 | biostudies-literature

5-(4-Chloro-phen-yl)-1-methyl-3-phenyl-3,6,8,9-tetra-hydro-pyrazolo-[3,4-b]thio-pyrano[4,3-d]pyridine.

Project description:The title compound, C(22)H(18)ClN(3)S, was synthesized by the reaction of 4-chloro-benzaldehyde, tetra-hydro-thio-pyran-4-one and 3-methyl-1-phenyl-1H-pyrazol-5-amine in acetic acid without a catalyst. The pyridine and pyrazole rings are almost coplanar, the dihedral angle between their mean planes being 2.50 (1)°. The thio-pyran ring exhibits an envelope conformation. The crystal packing is stabilized by inter-molecular C-H⋯Cl hydrogen bonds and by C-H⋯π and π-π inter-actions [centroid-centroid distances of 3.825 (2) Å between pyridine rings and 3.557 (2) Å between pyrazole and pyridine rings.

| S-EPMC3200927 | biostudies-literature

5,6-Dimethyl-4-(thio-phen-2-yl)-1H-pyrazolo-[3,4-b]pyridin-3-amine.

Project description:In the title mol-ecule, C(12)H(12)N(4)S, the thio-phene ring is disordered over two orientations with a refined site-occupancy ratio of 0.777?(4):0.223?(4). The pyrazolo-pyridine ring system is essentially planar with an r.m.s. deviation of 0.0069?(3)?Å and makes dihedral angles of 82.8?(2) and 72.6?(5)°, respectively, with the major and minor components of the thio-phene ring. In the crystal, mol-ecules are linked into a chain along the a axis by a pair of N-H?N(pyrazole) hydrogen bonds and a pair of N-H?N(pyridine) hydrogen bonds, both having a centrosymmetric R(2) (2)(8) graph-set motif. A C-H?? inter-action is also present.

| S-EPMC3295413 | biostudies-literature

Crystal structure of [4-(2-meth-oxy-phen-yl)-3-methyl-1-phenyl-6-tri-fluoro-methyl-1H-pyrazolo-[3,4-b]pyridin-5-yl](thio-phen-2-yl)methanone.

Project description:The title compound, C26H18F3N3O2S, a 2-meth-oxy-substituted derivative, is closely related to its 4-methyl- and 4-chloro-substituted analogues and yet displays no structural relationships with them. The thio-phene ring is disorder free and the -CF3 group exhibits disorder, respectively, in contrast and similar to that observed in the 4-methyl- and 4-chloro-substituted derivatives. The torsion angle which defines the twist of the thio-phene ring is -69.6 (2)° (gauche) in the title compound, whereas it is anti-clinal in the 4-methyl- and 4-chloro-substituted derivatives, with respective values of 99.9 (2) and 99.3 (2)°. The absence of disorder in the thio-phene ring facilitates one of its ring C atoms to participate in the lone inter-molecular C-H⋯O hydrogen bond present in the crystal, leading to a characteristic C(5) chain graph-set motif linking mol-ecules related through glides along [010]. An intra-moleculr C-H⋯N hydrogen bond also occurs.

| S-EPMC4186079 | biostudies-literature

3,4,6-Trimethyl-1-phenyl-1H-pyrazolo-[3,4-b]pyridine.

Project description:In the title compound, C(15)H(15)N(3), the 1H-pyrazolo-[3,4-b]pyridine system and the phenyl ring are each individually planar, with r.m.s. deviations of 0.017?(2) and 0.011?(2)?Å, respectively; the dihedral angle between the two aromatic systems is 9.33?(10)°. The crystal packing is stabilized by offset ?-? stacking between parallel pyrazolo-[3,4-b]pyridine ring systems [face-to-face distance = 3.449?(6)?Å].

| S-EPMC3007300 | biostudies-literature

The crystal structure of 3-chloro-2-(4-methyl-phenyl)-2H-pyrazolo-[3,4-b]quinoline.

Project description:In the mol-ecule of 3-chloro-2-(4-methyl-phen-yl)-2H-pyrazolo-[3,4-b]quinoline, C17H12ClN3, (I), the dihedral angle between the planes of the pyrazole ring and the methyl-ated phenyl ring is 54.25?(9)°. The bond distances in the fused tricyclic system provide evidence for 10-? delocalization in the pyrazolo-pyridine portion of the mol-ecule, with diene character in the fused carbocyclic ring. In the crystal, mol-ecules of (I) are linked by two independent C-H?N hydrogen bonds, forming sheets containing centrosymmetric R 2 (2)(16) and R 6 (4)(28) rings, and these sheets are all linked together by ?-? stacking inter-actions with a ring-centroid separation of 3.5891?(9)?Å.

| S-EPMC4420078 | biostudies-literature

1-(3-Ammonio-methyl-2,4,6-trimethyl-benz-yl)-3-(2,4,6-trimethyl-phen-yl)imidazol-1-ium dibromide monohydrate.

Project description:In the title compound, C(25)H(35)N(3) (2+)·2Br(-)·H(2)O, the dihedral angles between the imidazole ring and the two outer benzene rings are 80.16 (16) and 69.40 (18)°. The component species are linked by N-H⋯Br, O-H⋯Br and C-H⋯Br hydrogen bonds.

| S-EPMC2977708 | biostudies-literature

4,5-Dichloro-2-methyl-pyridazin-3(2H)-one.

Project description:The asymmetric unit of the title compound, C(5)H(4)Cl(2)N(2)O, contains one half-mol-ecule: all the non-H atoms lie on a crystallographic mirror plane. In the crystal structure, mol-ecules are linked into chains along the c axis by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2971970 | 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