Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Amino-2-methyl-4-oxo-3,4-dihydro-quinazolin-1-ium p-toluene-sulfonate monohydrate.

ABSTRACT: In the title hydrated mol-ecular salt, C(9)H(10)N(3)O(+)·C(7)H(7)O(3)S(-)·H(2)O, the cation is protonated at a quinazolinone N atom and an intra-molecular N-H?O hydrogen bond occurs. In the crystal structure, inter-molecular N-H?O and O-H?O hydrogen bonds and C-H?O, C-H?? and weak aromatic ?-? stacking inter-actions [centroid-centroid separations = 3.8648?(12) and 3.9306?(13)?Å] help to establish the packing; a short S=O?? contact is also seen.

SUBMITTER: Arfan M

PROVIDER: S-EPMC2977733 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Amino-2-methyl-4-oxo-3,4-dihydro-quinazolin-1-ium p-toluene-sulfonate monohydrate.

Arfan Mohammad M Tahir M Nawaz MN Khan Rasool R Iqbal Mohammad S MS

Acta crystallographica. Section E, Structure reports online 20090418 Pt 5

In the title hydrated mol-ecular salt, C(9)H(10)N(3)O(+)·C(7)H(7)O(3)S(-)·H(2)O, the cation is protonated at a quinazolinone N atom and an intra-molecular N-H⋯O hydrogen bond occurs. In the crystal structure, inter-molecular N-H⋯O and O-H⋯O hydrogen bonds and C-H⋯O, C-H⋯π and weak aromatic π-π stacking inter-actions [centroid-centroid separations = 3.8648 (12) and 3.9306 (13) Å] help to establish the packing; a short S=O⋯π contact is also seen. ...[more]

PMID: 21583869

Similar Datasets

2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl 4-bromo-benzene-1-sulfonate.

Project description:The title mol-ecule, C(22)H(17)BrN(2)O(4)S, has a twisted U shape, the dihedral angle between the quinazolin-4-one and bromo-benzene ring systems being 46.25?(8)°. In order to avoid steric clashes with adjacent substituents on the quinazolin-4-one ring, the N-bound tolyl group occupies an orthogonal position [dihedral angle = 89.59?(8)°]. In the crystal, mol-ecules are connected into a three-dimensional architecture by C-H?O inter-actions, with the ketone O atom accepting two such bonds and a sulfonate O atom one.

| S-EPMC3295525 | biostudies-literature

2-Isopropyl-6-methyl-4-oxo-3,4-dihydro-pyrimidin-1-ium 2-carb-oxy-4,6-dinitro-phenolate monohydrate.

Project description:In the title mol-ecular salt, C(8)H(13)N(2)O(+)·C(7)H(3)N(2)O(7) (-)·H(2)O, the pyrimidinium cation is essentially planar, with a maximum deviation of 0.009?(1)?Å. The cation undergoes an enol-keto tautomerism during the crystallization. In the crystal, the ion pairs and water mol-ecules are connected via O-H?O, N-H?O and C-H?O hydrogen bonds, forming two-dimensional networks parallel to the bc plane. There is an intra-molecular O-H?O hydrogen bond in the 3,5-dinitro-salicylate anion, which generates an S(6) ring motif.

| S-EPMC3009185 | biostudies-literature

2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl benzoate.

Project description:In the title quinazolin-4-one derivative, C(23)H(18)N(2)O(3), both the benzoate [dihedral angle = 79.99?(6)°] and the 2-tolyl [89.02?(7)°] groups are close to orthogonal to the central fused ring system. Both aryl groups are orientated towards the quinazolin-4-one-bound methyl group. In the crystal, mol-ecules are connected into a three-dimensional architecture by C-H?O, C-H?N and C-H?? inter-actions.

| S-EPMC3295503 | biostudies-literature

2-{[2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl]-oxy}acetonitrile.

Project description:In the title compound, C(18)H(15)N(3)O(2), the fused ring system is almost planar [the dihedral angle between the six-membered rings is 1.81 (6)°]. The 2-tolyl ring is approximately orthogonal to this plane [dihedral angle = 83.03 (7)°] as is the acetonitrile group [C-O-C-C torsion angle = 79.24 (14)°] which is also syn to the methyl substituent of the tolyl group. In the crystal, supra-molecular layers are formed in the bc plane mediated by C-H⋯O, C-H⋯N and C-H⋯π inter-actions. The tolyl group is disordered over two positions in a 0.852 (3):0.148 (3) ratio.

| S-EPMC3393918 | biostudies-literature

Crystal structure of 2,4-di-amino-6-oxo-3,6-di-hydro-pyrimidin-1-ium p-toluene-sulfonate.

Project description:In the title salt, C4H7N4O(+)·C7H7O3S(-), the 2,6-di-amino-4-oxo-1,3-di-hydro-pyrimidin-1-ium cation inter-acts with the sulfonate group of the p-toluene-sulfonate anion via a pair of N-H?O hydrogen bonds, forming a hetero-synthon R 2 (2)(8) that mimics the role of a carboxyl-ate. The self-assembled cations form a homo-synthon R 2 (1)(6) motif which is further linked with the sulfonate anion via N-H?O hydrogen bonds to generate an R 3 (2)(10) ring motif. The three motifs are fused together and extended as supra-molecular ribbons along the b-axis direction. Adjacent ribbons are further linked via N-H?O hydrogen bonds to form an annulus, with an R 4 (4)(20) ring motif, resulting in a tunnel-like arrangement propagating along [010]. There are slipped parallel ?-? stacking inter-actions [inter-centroid distance = 3.6539?(7)?Å], between the tunnel-like polymer chains, forming slabs parallel to (100).

| S-EPMC4420137 | biostudies-literature

2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium chloride.

Project description:In the crystal structure of the title compound, C(4)H(8)N(3)O(+)·Cl(-), N-H⋯Cl hydrogen bonds link the components into chains along [010]. In addition, weak C-H⋯Cl hydrogen bonds link the chains into a two-dimensional network perpendicular to (001).

| S-EPMC3393986 | biostudies-literature

2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl thio-phene-2-carboxyl-ate.

Project description:In the title compound, C(21)H(16)N(2)O(3)S, the central quinazolin-4-one ring is planar (r.m.s. deviation = 0.037?Å). The N-bound benzene and thio-phenyl rings are almost perpendicular to the central plane [dihedral angles = 82.22?(5) and 77.05?(13)°, respectively]. Mol-ecules are connected into a three-dimensional array by C-H?O inter-actions involving both carbonyl O atoms. The thio-phene ring is disordered over two positions, which are approximately parallel and oppositely orientated. The major component refined to a site-occupancy factor of 0.6555?(17).

| S-EPMC3295523 | biostudies-literature

2-Amino-4,6-dimeth-oxy-pyrimidin-1-ium p-toluene-sulfonate.

Project description:In the title salt, C(6)H(10)N(3)O(2) (+)·C(7)H(7)O(3)S(-), the 2-amino-4,6-dimeth-oxy-pyrimidinium cation inter-acts with the sulfonate group of the p-toluene-sulfonate anion via a pair of N-H?O hydrogen bonds, forming a cyclic hydrogen-bonded R(2) (2)(8) motif, which in the crystal is linked by further intemolecular N-H?O hydrogen bonds, forming supra-molecular chains along the c axis. Furthermore, neighboring chains are inter-linked via weak C-H?O hydrogen bonds and C-H?? inter-actions, forming layers.

| S-EPMC3201388 | biostudies-literature

2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl 4-methyl-benzoate.

Project description:In the title quinazolin-4-one derivative, C(24)H(20)N(2)O(3), both the 4-methyl-benzoate [dihedral angle = 83.90?(9)°] and 2-tolyl [87.88?(9)°] groups are almost orthogonal to the central fused ring system. These aryl groups are oriented towards the quinazolin-4-one-bound methyl group. In the crystal, mol-ecules are connected into a three-dimensional architecture by C-H?O, C-H?? and ?-? [ring centroid-to-centroid separation = 3.6458?(13)?Å] inter-actions.

| S-EPMC3295504 | biostudies-other

Bis(2-amino-4-methyl-6-oxo-3,6-di-hydro-pyrimidin-1-ium) sulfate monohydrate.

Project description:In the title hydrated mol-ecular salt, 2C5H8N3O(+)·SO4 (2-)·H2O, the components are linked by N-H?Os and Ow-H?Os (s = sulphate, w = water) hydrogen bonds, generating a layer by a+b+c and 2a-b translations. The cations are arranged nearly in parallel and show displaced ?-? stacking centroid-centroid distance = 4.661?(2)?Å between adjacent layers.

| S-EPMC4120550 | 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