Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,3,5-Triphenyl-2H-tetra-zol-3-ium bromide ethanol monosolvate.

ABSTRACT: In the title compound, C(19)H(15)N(4) (+)·Br(-)·C(2)H(5)OH, the tetra-zole ring makes dihedral angles of 57.44?(9), 50.92?(9) and 4.65?(8)° with the attached phenyl rings. In the crystal, the cation and the anion are linked to each other by inter-molecular C-H?Br hydrogen bonds into an infinite chain along the b axis. The anion and the ethanol solvent mol-ecule are linked by an O-H?Br hydrogen bond. The crystal studied was an inversion twin with a refined component ratio of 0.632?(5):0.368?(5).

SUBMITTER: Fun HK

PROVIDER: S-EPMC3415007 | biostudies-other | 2012 Aug

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2,3,5-Triphenyl-2H-tetra-zol-3-ium bromide ethanol monosolvate.

Fun Hoong-Kun HK Chia Tze Shyang TS Mostafa Gamal A E GA Hefnawy Mohamed M MM Abdel-Aziz Hatem A HA

Acta crystallographica. Section E, Structure reports online 20120728 Pt 8

In the title compound, C(19)H(15)N(4) (+)·Br(-)·C(2)H(5)OH, the tetra-zole ring makes dihedral angles of 57.44 (9), 50.92 (9) and 4.65 (8)° with the attached phenyl rings. In the crystal, the cation and the anion are linked to each other by inter-molecular C-H⋯Br hydrogen bonds into an infinite chain along the b axis. The anion and the ethanol solvent mol-ecule are linked by an O-H⋯Br hydrogen bond. The crystal studied was an inversion twin with a refined component ratio of 0.632 (5):0.368 (5). ...[more]

PMID: 22904994

Similar Datasets

2,3,5-Triphenyl-2H-tetra-zol-3-ium iodide.

Project description:The asymmetric unit of the title mol-ecular salt, C(19)H(15)N(4) (+)·I(-), contains four 2,3,5-triphenyl-2H-tetra-zol-3-ium cations and five iodide anions, with two of the latter lying on crystallographic inversion centres. In each cation, the tetra-zole ring is essentially planar (r.m.s. deviations = 0.004-0.007 Å). The dihedral angles between the tetra-zole ring and its three attached benzene rings in the four independent cations are: 12.9 (4), 67.0 (4), 48.1 (4); 20.8 (4), 51.1 (4), 62.3 (4); 11.4 (4), 52.3 (4), 47.3 (4) and 6.0 (4), 85.7 (4), 43.5 (4)°. A C-H⋯I hydrogen bond and C-H⋯π inter-actions are observed in the crystal.

| S-EPMC3435649 | biostudies-literature

2,3,5-Triphenyl-2H-tetra-zol-3-ium tetra-phenyl-borate.

Project description:In the title salt, C(19)H(15)N(4) (+)·C(24)H(20)B(-), the tetra-phenyl-borate anion is in a tetra-hedral geometry around the B atom [C-B-C angles of 107.10?(9)-111.79?(9)°]. In the cation, the tetra-zole ring makes dihedral angles of 3.04?(7), 51.75?(7) and 51.13?(7)° with the attached phenyl rings. In the crystal, C-H?? inter-actions link the cations and anions into ion pairs.

| S-EPMC3415008 | biostudies-other

Tetra-kis(triphenyl-phosphane-?P)silver(I) trifluoro-acetate ethanol monosolvate.

Project description:In the title solvated salt, [Ag(C18H15P)4](CF3CO2)·C2H5OH, the Ag(I) atom is coordinated by four P atoms from triphenyl-phosphane ligands in a distorted tetra-hedral geometry. The anion and solvent are engaged in weak O-H?O hydrogen bonds. Of the four triphenyl-phosphane ligands, two each have an equally disordered phenyl ring while the Ag(I) atom is disordered over two positions in a 0.9595?(15):0.0405?(15) ratio and the trifluoro-acetate anion is equally disordered over two positions with respect to the lattice ethanol mol-ecule.

| S-EPMC3588779 | biostudies-literature

Tetra-kis{4-[(2H-tetra-zol-5-yl)meth-yl]morpholin-4-ium} dodeca-tungstosilicate hexa-hydrate.

Project description:The crystal structure of the title compound, (C(6)H(12)N(5)O)(4)[W(12)(SiO(4))O(36)]·6H(2)O, consists of an α-Keggin-type [W(12)(SiO(4))O(36)](4-) polyoxidoanion, four [(2H-tetra-zol-5-yl)meth-yl]morpholinium cations and six uncoordinated water mol-ecules. In the cations, the morpholine rings display chair conformations. Extensive N-H⋯O, N-H⋯N, O-H⋯O and O-H⋯N hydrogen bonds are present in the crystal structure.

| S-EPMC3051431 | biostudies-literature

4-(1H-Tetra-zol-5-yl)pyridinium bromide.

Project description:In the cation of the title compound, C(6)H(6)N(5) (+)·Br(-), the pyridine and tetra-zole rings are nearly coplanar, forming a dihedral angle of 6.41?(2)°. The organic cations inter-act with the Br(-) anions by N-H?Br hydrogen bonds, leading to the formation of chains parallel to the b axis.

| S-EPMC3050422 | 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

[4-(Bromo-methyl)-benz-yl]triphenyl-phospho-nium bromide acetonitrile monosolvate.

Project description:In the title compound, C(26)H(23)BrP(+)·Br(-)·C(2)H(3)N, the dihedral angles between the plane of the benzylic phenyl ring attached to the P atom and the planes of the three directly attached phenyl rings are 34.04?(12), 45.48?(13) and 87.18?(9)°. In the crystal, centrosymmetric pairs of cations and anions are linked into dimeric aggregates via C-H?Br hydrogen bonds. There is also a C-H?N hydrogen bond to the acetonitrile solvent mol-ecule.

| S-EPMC3515291 | biostudies-literature

3-(1H-Tetra-zol-5-yl)pyridinium 3-(2H-tetra-zol-5-yl)pyridinium dinitrate.

Project description:In the title compound, C(6)H(6)N(5) (+)·NO(3) (-), there are two different isomers of the cation within the asymmetric unit. The dihedral angles between the the pyridinium and tetra-zole rings are 2.54?(15) and 13.36?(18)° in the two cations. In the crystal, the packing of ions is stabilized by N-H?O and N-H?(O,O) hydrogen bonds, forming clusters composed of four ion pairs.

| S-EPMC2969333 | biostudies-literature

Tetra-methyl 1,1,2-triphenyl-2H-1λ-phosphole-2,3,4,5-tetra-carboxyl-ate.

Project description:The title compound, C(30)H(27)O(8)P (1), was formed as one of two products {(1) and (2) [Krawczyk et al. (2010 ▶). Acta Cryst. E66 (cv2753)]} in the reaction of dimethyl acetyl-enedicarboxyl-ate with triphenyl-phosphine. The mol-ecule of (1) consists of a five-membered ring, in which the P atom is incorporated. One of the phenyl groups of the triphenyl-phosphine migrated to a vicinal C atom during the reaction. The five-membered ring of (1) is corrugated [r.m.s. deviation = 0.0719 (8) Å], whereas that in compound (2) is planar, the r.m.s. deviation being only 0.009 (2) Å.

| S-EPMC3008977 | biostudies-literature

2-(2H-Tetra-zol-5-yl)pyridinium nitrate.

Project description:In the cation of the title compound, C(6)H(6)N(5) (+)·NO(3) (-), the dihedral angle between the pyridinium and tetra-zole rings is 8.2?(2)°. The constituent ions of the compound are linked via N-H?O hydrogen bonds, forming helical chains running along the b axis. C-H?N and C-H?O hydrogen bonds are also observed.

| S-EPMC2969575 | 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