Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 1-methyl-4-methyl-sulfanyl-1H-pyrazolo-[3,4-d]pyrimidine.

ABSTRACT: In the title compound, C7H8N4S, the non-H atoms of the pyrazolo-[3,4-d]pyrimidine ring system and the methyl-sulfanyl group lie on a crystallographic mirror plane. In the crystal, mol-ecules are linked via a number of ?-? inter-actions [centroid-centroid distances vary from 3.452?(7) to 3.6062?(8)?Å], forming a three-dimensional structure.

SUBMITTER: El Fal M

PROVIDER: S-EPMC4257437 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 1-methyl-4-methyl-sulfanyl-1H-pyrazolo-[3,4-d]pyrimidine.

El Fal Mohammed M Ramli Youssef Y Essassi El Mokhtar el M Saadi Mohamed M El Ammari Lahcen L

Acta crystallographica. Section E, Structure reports online 20141121 Pt 12

In the title compound, C7H8N4S, the non-H atoms of the pyrazolo-[3,4-d]pyrimidine ring system and the methyl-sulfanyl group lie on a crystallographic mirror plane. In the crystal, mol-ecules are linked via a number of π-π inter-actions [centroid-centroid distances vary from 3.452 (7) to 3.6062 (8) Å], forming a three-dimensional structure. ...[more]

PMID: 25553046

Similar Datasets

Crystal structure of 4-allyl-sulfanyl-1H-pyrazolo-[3,4-d]pyrimidine.

Project description:In the title compound, C8H8N4S, the pyrazolo-[3,4-d]pyrimidine ring system is essentially planar, with a maximum deviation from the mean plane of 0.025?(3)?Å. The allyl group is disordered over two sites in a 0.512?(6):0.488?(6) ratio. In the crystal, mol-ecules are linked by pairs of N-H?N hydrogen bonds, forming inversion dimers with an R 2 (2)(8) graph-set motif.

| S-EPMC4186177 | biostudies-literature

4-Benzyl-sulfanyl-1H-pyrazolo-[3,4-d]pyrimidine.

Project description:The pyrazolo-[3,4-d]pyrimidine ring system of the title compound, C12H10N4S, is essentially planar [maximum deviation = 0.025?(1)?Å for the C atom bearing the S atom] and almost perpendicular to the phenyl ring [dihedral angle = 71.42?(6)°]. In the crystal, mol-ecules are linked via pairs of N-H?N hydrogen bonds, forming inversion dimers.

| S-EPMC3884315 | biostudies-literature

Crystal structure analysis of ethyl 3-(4-chloro-phen-yl)-1,6-dimethyl-4-methyl-sulfanyl-1H-pyrazolo[3,4-b]pyridine-5-carboxyl-ate.

Project description:In the title compound, C18H18ClN3O2S, the dihedral angle between the fused pyrazole and pyridine rings is 3.81 (9)°. The benzene ring forms dihedral angles of 35.08 (10) and 36.26 (9)° with the pyrazole and pyridine rings, respectively. In the crystal, weak C-H⋯O hydrogen bonds connect mol-ecules along [100].

| S-EPMC7057362 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 3-(4-meth-oxy-phen-yl)-1-methyl-4-phenyl-1H-pyrazolo-[3,4-d]pyrimidine.

Project description:In the title mol-ecule, C19H16N4O, the planar pyrazolo-pyrimidine moiety is inclined to the attached phenyl rings by 35.42?(4) and 54.51?(6)°. In the crystal, adjacent mol-ecules are linked into chains parallel to [110] and [10] by C-H?O and C-H?N hydrogen bonds. Additional C-H??(ring) inter-actions lead to the formation of the final three-dimensional network structure. The Hirshfeld surface analysis of the title compound suggests that the most significant contributions to the crystal packing are from H?H (48.2%), C?H/H?C (23.9%) and N?H/H?N (17.4%) contacts.

| S-EPMC6505592 | biostudies-literature

Crystal structure analysis of ethyl 6-(4-meth-oxy-phen-yl)-1-methyl-4-methyl-sulfanyl-3-phenyl-1H-pyrazolo-[3,4-b]pyridine-5-carboxyl-ate.

Project description:In the title compound, C24H23N3O3S, the dihedral angle between the fused pyrazole and pyridine rings is 1.76?(7)°. The benzene and meth-oxy phenyl rings make dihedral angles of 44.8?(5) and 63.86?(5)°, respectively, with the pyrazolo-[3,4-b] pyridine moiety. An intra-molecular short S?O contact [3.215?(2)?Å] is observed. The crystal packing features C-H?? inter-actions.

| S-EPMC7405588 | biostudies-literature

The crystal structure of 1,5-dibenzyl-1H-pyrazolo-[3,4-d]pyrimidine-4(5H)-thione.

Project description:In the title compound, C19H16N4S, the pyrazolo-[3,4-d]pyrimidine ring is close to being planar, with the greatest deviation from the mean plane being 0.023?(2)?Å for the C atom bearing the thione S atom. The two phenyl rings are nearly perpendicular to the fused ring system [dihedral angles = 71.4?(2) and 78.1?(2)°], but are oriented in opposite directions; the dihedral angle between the phenyl rings is 32.22?(16)°. In the crystal, linear supra-molecular chains along [101] are sustained by C-H?S inter-actions.

| S-EPMC4384557 | biostudies-other

4-Hydrazino-1-methyl-pyrazolo[3,4-d]pyrimidine.

Project description:The title compound, C(6)H(8)N(6), crystallizes as an N-H?N hydrogen-bond-linked dimer of two almost identical mol-ecules in the asymmetric unit. Both of the mol-ecules are almost planar (rms deviations of 0.0186 and 0.0296?Å in the two molecules) and their hydrazino groups are turned towards the pyrazole rings. The dimers are arranged into chains via inter-molecular N-H?N hydrogen bonds between the hydrazino groups and the N atoms of the pyrimidine rings of both types of the mol-ecules, linking the mol-ecules into a C(7) graph-set motif along [100]. The methyl groups and the N atoms of the pyrazole rings form weak C-H?N hydrogen bonds, which connect chains of the dimers in a C(4) motif parallel to [100].

| S-EPMC2977168 | biostudies-literature

Crystal structure of 1-ethyl-pyrazolo[3,4-d]pyrimidine-4(5H)-thione.

Project description:In the title compound, C7H8N4S, the methyl C atom is displaced by 1.232?(7)?Å from the mean plane of the pyrazolo-[3,4-d]pyrimidine ring system (r.m.s. deviation = 0.007?Å). The N-N-C-Cm (m = meth-yl) torsion angle is -60.3?(6)°. In the crystal, mol-ecules are linked by N-H?S hydrogen bonds, generating [010] chains, which are reinforced by C-H?N inter-actions. The chains are cross-linked by weak C-H?S hydrogen bonds, generating (001) sheets.

| S-EPMC4186190 | biostudies-literature

Crystal structure of 3-methyl-1-phenyl-6-propyl-amino-1H-pyrazolo[3,4-b]pyridine-5-carbo-nitrile.

Project description:In the title compound, C17H17N5, the dihedral angle between the 1H-pyrazolo-[3,4-b]pyridine ring system (r.m.s. deviation = 0.001 Å) and the attached phenyl group is 2.56 (6)°. The propyl-amino side chain has a contorted conformation [Car-N-C-C = -77.97 (16)° and N-C-C-C = -57.37 (17)°]. An intra-molecular C-H⋯N inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯N hydrogen bonds generate R 2 (2)(12) loops. Aromatic π-π stacking inter-actions [centroid-centroid distance = 3.5726 (8) Å] are also observed.

| S-EPMC4647426 | biostudies-literature

Crystal structure of 5-(4,5-di-hydro-1H-imidazol-2-yl)-3-methyl-1-phenyl-1H-pyrazolo-[3,4-b]pyrazin-6-amine.

Project description:In the title compound, C15H15N7, the phenyl ring is inclined by 19.86?(5)° to the mean plane of the pyrazolo-[3,4-b]pyrazine core. In the crystal, N-H?N and C-H?N hydrogen bonds form [010] chains, which stack via ?-? inter-actions [centroid-centroid distance between the pyrazole rings = 3.4322?(7)?Å].

| S-EPMC4257272 | 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