Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-Amino-4-(3-iodo-anilino)-2-methyl-pyrimidin-1-ium chloride.

ABSTRACT: In the cation of the title salt, C(11)H(12)IN(4) (+)·Cl(-), the two aromatic rings are oriented to each other at 9.3?(2)°. In the crystal, the two independent Cl(-) anions lie on twofold rotation axes. N-H?Cl hydrogen bonds between the cations and anions generate a supra-molecular layer parallel to (010).

SUBMITTER: Zaghary WA

PROVIDER: S-EPMC3394026 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

6-Amino-4-(3-iodo-anilino)-2-methyl-pyrimidin-1-ium chloride.

Zaghary Wafaa A WA Geffken Detlef D Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20120627 Pt 7

In the cation of the title salt, C(11)H(12)IN(4) (+)·Cl(-), the two aromatic rings are oriented to each other at 9.3 (2)°. In the crystal, the two independent Cl(-) anions lie on twofold rotation axes. N-H⋯Cl hydrogen bonds between the cations and anions generate a supra-molecular layer parallel to (010). ...[more]

PMID: 22798891

Similar Datasets

2-Amino-4,6-dimethyl-pyrimidin-1-ium chloride.

Project description:In the title compound, C6H10N3(+)·Cl(-), the cation is essentially planar with an r.m.s. deviations of the fitted atoms of 0.008 Å. In the crystal, adjacent ions are linked by weak N-H⋯Cl hydrogen bonds involving the pyrimidine and amine N atoms, forming a three-dimensional network. C-H⋯π inter-actions between the methyl and pyrimidine groups and π-π stacking [centroid-centroid distance = 3.474 (1) Å] between parallel pyrimidine ring systems are also observed.

| S-EPMC3588968 | biostudies-literature

2-(4-Bromo-anilino)-6-(4-chloro-phen-yl)-5-meth-oxy-carbonyl-4-methyl-3,6-dihydro-pyrimidin-1-ium chloride.

Project description:In the title molecular salt, C19H18BrClN3O2 (+)·Cl(-), the dihedral angles between the pyrimidine ring and the chlorobenzene and bromobenzene rings are 72.4 (2) and 45.5 (2)°, respectively. The dihedral angle between the chlorobenzene and bromobenzene rings is 27.5 (2)°. The conformation of the mol-ecule is stabilized by an intra-molecular C-H⋯O inter-action. In the crystal, the anion and cation are linked by an N-H⋯Cl hydrogen bond. Pairs of weak C-H⋯O and C-H⋯Cl hydrogen bonds form inversion dimers. Further N-H⋯Cl hydrogen bonds form R 2 (1)(6) motifs and link the dimers into chains along [101]. Br⋯Cl short contacts [3.482 (2) Å] inter-link the hydrogen-bonded chains along the b-axis direction.

| S-EPMC3629576 | biostudies-literature

2-Amino-pyrimidin-1-ium 4-methyl-benzene-sulfonate.

Project description:In the crystal structure of the title compound, C(4)H(6)N(3) (+)·C(7)H(7)O(3)S(-), inter-molecular N-H?O hydrogen bonds link the cations and anions into chains along [100]. Additional stabilization is provided by weak C-H?O hydrogen bonds. An inter-molecular ?-? stacking inter-action with a centroid-centroid distance of 3.6957?(7)?Å is also observed. The H atoms of the methyl group were refined as disordered over two sets of sites with equal occupancies.

| S-EPMC3120468 | biostudies-literature

3-Amino-1-methyl-pyrazin-1-ium chloride.

Project description:In the cation of the title compound, C(5)H(8)N(3) (+)·Cl(-), the C-N(H(2)) bond distance [1.348?(3)?Å] is at the lower end of the range for aryl amines. In the crystal structure, cations and anions are linked via N-H?Cl hydrogen bonds, forming one-dimensional chains along [100].

| S-EPMC2980274 | biostudies-literature

2-(4-Amino-phen-yl)-3,4,5,6-tetra-hydro-pyrimidin-1-ium chloride.

Project description:In the title compound, C(10)H(14)N(3) (+)·Cl(-), the tetra-hydro-pyridinium ring of the cation, which adopts a slightly distorted envelope conformation, is disordered over two orientations with an occupancy ratio of 0.653 (5):0.347 (5). The amidinium fragment of the major conformer is twisted relative to the benzene ring by 22.5 (6)° and the two C-N bond lengths of this fragment are similar [1.3228 (16) and 1.319 (2) Å]. In the crystal, the chloride anions are involved in three N-H⋯Cl hydrogen bonds, which link the components into a two-dimensional hydrogen-bonded network parallel to (010).

| S-EPMC3344492 | biostudies-literature

2-Amino-4-meth-oxy-6-methyl-pyrimidin-1-ium picrate.

Project description:In the title salt, C(6)H(10)N(3)O(+)·C(6)H(2)N(3)O(7) (-), the dihedral angle between the mean planes of the benzene and pyridine rings is 3.1?(1)°. In the cation, the meth-oxy group is almost coplanar with the pyridine ring [C-O-C-N = -0.6?(2)°]. The p-nitro [C-C-N-O = -1.17?(19)°] and one o-nitro [C-C-N-O = 1.83?(19)°] group in the anion are essentially coplanar with the benzene ring. The other disordered o-nitro group containing the major occupancy [0.868?(6)] O atom is twisted -29.0?(2)° from the mean plane of the benzene ring. A bifurcated N-H?(O.O) hydrogen bond and weak C-H?O intermolecular inter-action between the cation and anion produce a network of infinite O-H?O-H?O-H chains along the c axis in the [101] plane which helps to establish crystal packing. Comparison to a DFT computational calculation indicates that significant conformational changes occur in the free state.

| S-EPMC2979045 | biostudies-literature

2-Amino-4-methyl-6-oxo-3,6-dihydro-pyrimidin-1-ium perchlorate-2-amino-6-methyl-pyrimidin-4(1H)-one-water (1/1/1).

Project description:In the title compound, C(5)H(8)N(3)O(+)·ClO(4) (-)·C(5)H(7)N(3)O·H(2)O, each perchlorate anion is paired with a protonated cationic 2-amino-6-methyl-pyrimidin-4(1H)-one and another non-protonated entity of the same organic pyrimidinone. The crystal structure is stabilized by N-H⋯O(org), N-H⋯O(water), N-H⋯O(ClO4), O-H⋯O(ClO4), N-H⋯N and C-H⋯O(ClO4) hydrogen bonds between the anions, organic entities and water mol-ecules. Inter-molecular π-π stacking inter-actions between neighbouring organic rings are observed with a face-to-face distance of 3.776 (2) Å, and O-H⋯O hydrogen bonds link the perchlorate anions and the water mol-ecules into chains along the b-axis direction. The perchlorate anion and the inter-stitial water mol-ecule are disordered over two mutually incompatible positions with a common occupancy ratio of 0.678 (16):0.322 (16).

| S-EPMC3200758 | biostudies-literature

2-Anilino-3-(2-hy-droxy-prop-yl)-4-methyl-1,3-thia-zol-3-ium chloride.

Project description:In the title compound, C(13)H(17)N(2)OS(+)·Cl(-), the thia-zolium ring mean plane makes a dihedral angle of 55.46?(9)° with the benzene ring. In the propanol group, the N-C-C-C and N-C-C-O torsion angles are 172.58?(15) and 52.9?(2)°, respectively, and the S-C-C-C torsion angle is 178.99?(18)°. In the crystal, mol-ecules are linked by O-H?Cl and N-H?Cl hydrogen bonds, forming zigzag chains along [001]. There is also a C-H?Cl inter-action present.

| S-EPMC3379442 | biostudies-literature

1-Benzyl-2-dimethyl-amino-3-methyl-3,4,5,6-tetra-hydro-pyrimidin-1-ium bromide.

Project description:In the title molecular salt, C(14)H(22)N(3) (+)·Br(-), the ring incorporating the guanidinium grouping exhibits a half-chair conformation and the dihedral angle between the N-C-N and C-C-C planes is 55.0?(3)°. The C-N bond lengths in the central CN(3) unit are 1.333?(4), 1.338?(3) and 1.341?(4)?Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN(3) plane. The distances between the N atom and the terminal methyl C atoms [1.453?(4)-1.461?(4)?Å] are all close to a typical single C-N bond length.

| S-EPMC3414178 | biostudies-literature

Bis(2-amino-4-methyl-pyrimidin-1-ium) hexa-aqua-cobalt(II) disulfate dihydrate.

Project description:In the title hydrated mixed-cation salt, (C(5)H(8)N(3))(2)[Co(H(2)O)(6)](SO(4))(2)·2H(2)O, the complete octa-hedral hexa-aqua complex cation is generated by crystallographic inversion symmetry. In the crystal, the components are linked by O-H⋯O and N-H⋯O hydrogen bonds, the latter, involving pyrimidinium cations and sulfate anions, generating R(2) (2)(8) loops. These, together with π-π inter-actions between centrosymmetrically related pyrimidinium cations [centroid-centroid separation = 3.5460 (8) Å], lead to the formation of a three-dimensional network.

| S-EPMC3569216 | 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