Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3-methyl-5-tri-methyl-silyl-1H-pyrazole.

ABSTRACT: The title compound, C7H14N2Si, crystallizes in a tetra-gonal space group and exists as an N-H?N hydrogen-bonded tetra-mer, formed around the crystallographic fourfold rotoinversion axis. The mol-ecular identity is clearly the 5-tri-methyl-silyl-3-methyl-1H-pyrazole tautomer and the structure is isomorphous with that of 5-tert-butyl-3-methyl-1H-pyrazole [Foces-Foces & Trofimenko (2001 ?). Acta Cryst. E57, o32-o34].

SUBMITTER: Ferrence GM

PROVIDER: S-EPMC4459369 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 3-methyl-5-tri-methyl-silyl-1H-pyrazole.

Ferrence Gregory M GM Kocher Joshua L JL

Acta crystallographica. Section E, Crystallographic communications 20150513 Pt 6

The title compound, C7H14N2Si, crystallizes in a tetra-gonal space group and exists as an N-H⋯N hydrogen-bonded tetra-mer, formed around the crystallographic fourfold rotoinversion axis. The mol-ecular identity is clearly the 5-tri-methyl-silyl-3-methyl-1H-pyrazole tautomer and the structure is isomorphous with that of 5-tert-butyl-3-methyl-1H-pyrazole [Foces-Foces & Trofimenko (2001 ▶). Acta Cryst. E57, o32-o34]. ...[more]

PMID: 26090186

Similar Datasets

Crystal structure of 1-(2,4-di-methyl-phen-yl)-2-(4-tri-methyl-silyl-1H-1,2,3-triazol-1-yl)ethanone.

Project description:The asymmetric unit of the title compound, C15H21N3OSi, contains two mol-ecules with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.163?Å). The dihedral angles between the planes of the 1,2,3-triazole and 2,4-di-methyl-benzene rings are 27.0?(3) and 19.5?(3)°. In the crystal, mol-ecules are linked by very weak C-H?O and C-H?N hydrogen bonds to generate [100] chains. The chains are cross-linked by C-H?? inter-actions.

| S-EPMC4257412 | biostudies-literature

Crystal structure of N'-di-phenyl-methyl-idene-5-methyl-1H-pyrazole-3-carbo-hydrazide.

Project description:In the title compound, C18H16N4O, the planes of the phenyl rings are approximately perpendicular to each other [dihedral angle = 78.07 (8)°] and form dihedral angles of 56.43 (8) and 24.59 (8)° with the pyrazole ring. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds to form one-dimensional chains parallel to the [010] direction.

| S-EPMC4645091 | biostudies-literature

Crystal structure of 3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C15H13N3O, the pyrrolyl and phenyl rings make dihedral angles of 58.99 (5) and 34.95 (5)°, respectively, with the central pyrazole ring. In the crystal, weak, pairwise C-H⋯O inter-actions across centers of symmetry form dimers, which are further associated into corrugated sheets running approximately parallel to (100) via weak C-H⋯N inter-actions.

| S-EPMC4257204 | biostudies-literature

Crystal structure of 1-methyl-3-[2,2,2-tri-fluoro-1-(1-methyl-1H-indol-3-yl)-1-phenyl-eth-yl]-1H-indole.

Project description:The title compound, C26H21F3N2, was prepared by the palladium-catalysed reaction of (2,2,2-tri-fluoro-eth-yl)benzene with 1-methyl-1H-indole. The dihedral angle between the planes of the indole-ring systems is 52.13?(6)° and the N-methyl groups point away from each other. Three short intra-molecular C-H?F contacts are observed.

| S-EPMC4257249 | biostudies-literature

Crystal structure of 2,4,6-tri-methyl-benzoic anhydride.

Project description:The title compound, C20H22O3, was formed in the reaction between 2,4,6-tri-methyl-benzoic acid and N,N-diiso-propyl-ethyl-amine in the presence of 1,3-di-chloro-1,3-bis-(di-methyl-amino)-propenium hydrogen dichloride, and was recrystallized from diethyl ether solution. It is the first exclusively alkyl-substituted benzoic anhydride to have been structurally characterized. The asymmetric unit consists of a half mol-ecule, the other half of which is generated by twofold rotation symmetry; the dihedral angle between the symmetry-related aromatic rings is 54.97 (3)°. The geometric parameters of the aromatic ring are typical of those for 2,4,6-tri-methyl-phenyl substituted groups. The C=O and C-O bond lengths are 1.1934 (12) and 1.3958 (11) Å, respectively, and the angle between these three atoms (O=C-O) is 121.24 (9)°. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions. The packing features wavy chains that extend parallel to [001].

| S-EPMC5683502 | biostudies-literature

Crystal structure of 3-(4-methyl-phen-yl)-1-phenyl-5-[(E)-2-phenyl-ethen-yl]-1H-pyrazole.

Project description:In the title compound, C24H20N2, the dihedral angles between the pyrazole ring and the pendant phenyl, toluoyl and phenyl-ethenyl rings are 41.50 (8), 4.41 (8) and 31.07 (8)°, respectively. In the crystal, inversion dimers linked by a π-π stacking inter-actions between the phenyl-ethenyl rings are observed [centroid-centroid separation = 3.5857 (9) Å].

| S-EPMC4719956 | biostudies-literature

Crystal structure of 5-[4-(di-methyl-amino)-phen-yl]-3-(4-methyl-phen-yl)-4,5-di-hydro-1H-pyrazole-1-carbaldehyde.

Project description:The title compound, C19H21N3O, comprises a central pyrazole ring which is N-connected to an aldehyde group and C-connected twice to substituted benzene rings. The pyrazole ring is twisted on the C-C single bond, and the least-squares plane through this ring forms dihedral angles of 82.44 (5) and 4.52 (5)° with the (di-methyl-amino)-benzene and p-tolyl rings, respectively. In the crystal, weak C-H⋯O hydrogen bonds link mol-ecules into supra-molecular tubes along the b axis.

| S-EPMC4719963 | biostudies-literature

Crystal structure of [1-(2,6-diiso-propyl-phen-yl)-2,4-bis-(di-methyl-amino)-5-tri-methyl-silyl-1,3,5-tri-aza-penta-dienyl-κ(2) N (1),N (5)](tri-phenyl-phosphane-κP)copper(I).

Project description:The title complex, [Cu(C21H38N5Si)(C18H15P)], was obtained from the one-pot reaction between (Dipp)N(Li)SiMe3 (Dipp = 2,6-diiso-propyl-phen-yl), Me2NCN, CuCl and PPh3. The Cu(I) atom has a distorted trigonal-planar coordination sphere. The tri-aza-penta-dienyl ligand acts as a κ(2)-donor. The N-Cu-N bond angle is 95.88 (14)°. In the tri-aza-penta-dienyl fragment, the C-N bond lengths are in the range 1.328 (5)-1.349 (5) Å, which indicates delocalization of the π-electrons in the NCNCN system.

| S-EPMC4350696 | biostudies-literature

Crystal structure of 2-methyl-1H-imidazol-3-ium aqua-tri-chlorido-(oxalato-?(2) O,O')stannate(IV).

Project description:The tin(IV) atom in the complex anion of the title salt, (C4H7N2)[Sn(C2O4)Cl3(H2O)], is in a distorted octa-hedral coordination environment defined by three chlorido ligands, an oxygen atom from a water mol-ecule and two oxygen atoms from a chelating oxalate anion. The organic cation is linked through a bifurcated N-H?O hydrogen bond to the free oxygen atoms of the oxalate ligand of the complex [Sn(H2O)Cl3(C2O4)](-) anion. Neighbouring stannate(IV) anions are linked through O-H?O hydrogen bonds involving the water mol-ecule and the two non-coordinating oxalate oxygen atoms. In combination with additional N-H?Cl hydrogen bonds between cations and anions, a three-dimensional network is spanned.

| S-EPMC4420124 | biostudies-literature

5-(3,5-Di-fluoro-phen-yl)-1-(4-fluoro-phen-yl)-3-tri-fluoro-methyl-1H-pyrazole.

Project description:In the title compound, C16H8F6N2, the dihedral angle between the pyrazole and di-fluoro-benzene rings is 50.30?(13)°, while those between the pyrazole and fluoro-benzene rings and between the di-fluoro-benzene and fluoro-benzene rings are 38.56?(13) and 53.50?(11)°, respectively. Aromatic ?-? stacking inter-actions between adjacent di-fluoro-benzene rings [centroid-centroid separation = 3.6082?(11)?Å] link the mol-ecules into dimers parallel to [21-2].

| S-EPMC3914069 | 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