Browse
Submit Data
Databases
API
Help

Dataset Information

11 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Phenyl-N,N,N',N'-tetra-methyl-1-ethyne-1-carboximidamidium bromide.

ABSTRACT: The reaction of 3,3,3-tris-(dimethyl-amino)-1-phenyl-prop-1-yne with bromine in pentane yields the title compound, C(13)H(17)N(2) (+)·Br(-). The acetyl-enic bond distance [1.197?(2)?Å] is consistent with a C C triple bond. The amidinium C=N bonds [1.325?(2) and 1.330?(2)?Å] have double-bond character and the positive charge is delocalized between the two dimethyl-amino groups.

SUBMITTER: Tiritiris I

PROVIDER: S-EPMC3379386 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Phenyl-N,N,N',N'-tetra-methyl-1-ethyne-1-carboximidamidium bromide.

Tiritiris Ioannis I Kantlehner Willi W

Acta crystallographica. Section E, Structure reports online 20120519 Pt 6

The reaction of 3,3,3-tris-(dimethyl-amino)-1-phenyl-prop-1-yne with bromine in pentane yields the title compound, C(13)H(17)N(2) (+)·Br(-). The acetyl-enic bond distance [1.197 (2) Å] is consistent with a C C triple bond. The amidinium C=N bonds [1.325 (2) and 1.330 (2) Å] have double-bond character and the positive charge is delocalized between the two dimethyl-amino groups. ...[more]

PMID: 22719584

Similar Datasets

1-Methyl-3-n-tetra-decyl-imidazolium bromide monohydrate.

Project description:In the title ionic liquid salt hydrate, C(18)H(35)N(2) (+)·Br(-)·H(2)O, the side chain in the cation has an extended conformation. The crystal structure is stabilized primarily by O-H⋯Br hydrogen bonds. C-H⋯O and C-H⋯Br inter-actions are also present.

| S-EPMC2970956 | biostudies-literature

N,N,N',N'-Tetra-methyl-guanidinium tetra-phenyl-borate.

Project description:In the title salt, C5H14N3(+)·C24H20B(-), the C-N bond lengths in the central CN3 unit are 1.3322?(11), 1.3385?(12) and 1.3422?(12)?Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry [N-C-N angles = 119.51?(8), 119.81?(9) and 120.69?(8)°] and the positive charge is delocalized in the CN3 plane. The bond lengths between the N atoms and the terminal methyl groups all have values close to a typical single bond [1.4597?(12)-1.4695?(13)?Å]. The crystal packing is caused by electrostatic inter-actions between cations and anions.

| S-EPMC3589071 | biostudies-literature

Crystal structure of 2,2,3,3-tetra-methyl-1,1,1,4,4,4-hexa-phenyl-tetra-germane.

Project description:The mol-ecule of the title compound, C40H42Ge4, lies with its central Ge-Ge bond on an inversion centre giving rise to a zigzag backbone of four tetra-hedrally coordinated Ge atoms. The symmetrically independent Ge-Ge bonds are slightly shorter than in other organo-tetra-germanes whereas the Ge-CPh (Ph = phen-yl) and Ge-CMe (Me = meth-yl) distances have their usual values. In the crystal, (010) layers of Ph6Me4Ge4 mol-ecules with a parallel orientation of the Ge4 backbone exist, held together by van der Waals forces only. Main bond lengths in organo-substituted oligogermanes are compared.

| S-EPMC4257417 | biostudies-literature

2-Amino-5-methyl-3-(2-oxo-2-phenyl-eth-yl)-7-phenyl-4,5,6,7-tetra-hydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate.

Project description:In the title compound, C20H22N5O(+)·Br(-)·C2H6O, the tetra-hydro-pyrimidine ring of the bicyclic cation adopts a half-chair conformation with an equatorial orientation of the phenyl and methyl substituents. The amino group is nearly coplanar with the 1,2,4-triazole ring [interplanar angle = 4.08?(8)°] and has a slightly pyramidal configuration. The mean planes of the triazole ring and the benzene ring of the phenacyl group form a dihedral angle of 88.58?(7)°. In the crystal, N-H?Br, N-H?O and O-H?Br hydrogen bonds link the cations, anions and ethanol mol-ecules into layers parallel to the bc plane.

| S-EPMC3790443 | biostudies-literature

Tetra-O-4-methyl-phenyl-sulfonyl-penta-erythritol.

Project description:In the title mol-ecule (systematic name: methane-tetra-yltetra-methyl-ene tetra-p-toluene-sulfonate), C(33)H(36)O(12)S(4), the central C atom and the S atoms exhibit distorted tetra-hedral configurations. The aromatic rings in opposite arms are nearly parallel to each other, with a dihedral angle of 10.26?(8) or 3.45?(9)°. The mol-ecules are linked into a two-dimensional network parallel to the bc plane by weak C-H?O hydrogen bonds, ?-? [centroid-centroid distance = 3.5806?(12)?Å] and S-O?? [O?centroid = 3.1455?(15)?Å and S-O?centroid = 122.41?(7)°] inter-molecular inter-actions. Intramolecular C-H?O hydrogen bonds are also present.

| S-EPMC2962105 | biostudies-literature

2,4,6,7-Tetra-methyl-3-phenyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(18)H(18)O(2)S, the O atom and the phenyl group of the phenyl-sulfinyl substituent lie on opposite sides of the planar benzofuran fragment. The phenyl ring is nearly perpendicular to the benzofuran system [88.56?(7)°] and is tilted slightly towards it. Molecules form pseudo-helices along the a axis. The crystal structure is stabilized by a C-H?? inter-action between a methyl H atom and the phenyl ring of the phenyl-sulfinyl substituent, and by intra- and inter-molecular C-H?O inter-actions.

| S-EPMC2961357 | biostudies-literature

2,4,5,6-Tetra-methyl-3-phenyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(18)H(18)O(2)S, the phenyl ring makes a dihedral angle of 87.47?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions.

| S-EPMC3120578 | biostudies-literature

Bromido(meso-5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-1,7-diene)copper(II) bromide dihydrate.

Project description:There are two formula units (Z' = 2) in the asymmmetric unit of the title compound, [CuBr(C(16)H(32)N(4))]Br·2H(2)O. The title crystal consists of two [Cu(C(16)H(32)N(4))](2+) cations, two Br(-) anions and four uncoordinated water mol-ecules. The metal atom is five-coordinate square pyramidal, with a long apical Cu-Br bond [2.9734?(11) and 2.9229?(11)?Å in the two cations]. The two cations form a loosely associated dimer through the formation of hydrogen bonds between both N-H and O-H and Br(-). In addition, there is a network of N-H?Br, O-H?Br and N-H?O hydrogen bonds, leading to the formation of a chain structure.

| S-EPMC3089360 | biostudies-literature

3-Allyl-1-(3-cyano-phenyl-methyl-ene)-2-methyl-1H-benzoimidazol-3-ium bromide monohydrate.

Project description:In the title compound, C(19)H(18)N(3) (+)·Br(-)·H(2)O, the dihedral angle between the allyl group and the imidazole ring is 89.59 (14)°, while the dihedral angle between the cyanophenyl ring and the imidazole ring is 78.72 (7)°. O-H⋯Br hydrogen bonds form an infinite chain in the c-axis direction and C-H⋯Br and C-H⋯O inter-actions expand this chain into an infinite three-dimensional network.

| S-EPMC2924195 | biostudies-literature

Tetra-butyl-ammonium tris-(methyl-sulfanylmeth-yl)phenyl-borate.

Project description:In the title molecular salt, C(16)H(36)N(+)·C(12)H(20)BS(3) (-), three of the four n-butyl chains show a trans conformation, whereas the fourth has the C-C-C-C torsion angle in a gauche conformation [-77.8?(5)°]. In the crystal, mol-ecules are packed in layers parallel to the (101) plane.

| S-EPMC2980150 | 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