Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: El-Azab AS

PROVIDER: S-EPMC3295525 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

El-Azab Adel S AS Abdel-Aziz Alaa A-M AA Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20120217 Pt 3

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 su ...[more]

PMID: 22412636

Similar Datasets

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

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

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

Project description: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.

| S-EPMC2977733 | 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

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

Project description:In the title compound, C(23)H(17)ClN(2)O(3), the quinazoline fused-ring system, including the ring-bound carbonyl-O and methyl-C atoms, is close to being planar (r.m.s. deviation = 0.044?Å) and is essentially orthogonal to both the 2-tolyl ring [dihedral angle = 89.51?(8)°] and to the ester group [the C-O-C-C torsion angle = -103.69?(16)°]. The carboxyl-ate group is almost coplanar with the benzene ring to which it is attached [O-C-C-C torsion angle = -4.7?(2)°]. The 2-tolyl ring system is disordered over two orientations in a 0.871?(3):0.129?(3) ratio. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?Cl, C-H?O, C-H?N, C-H?? and ?-? inter-actions [inter-centroid distances = 3.6443?(9) and 3.8557?(11)?Å].

| S-EPMC3393320 | biostudies-other

4-[3,4-Dimethyl-1-(4-methyl-phen-yl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]-3,4-dimethyl-1-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-5-one.

Project description:In the title compound, C(24)H(26)N(4)O(2), the complete mol-ecule is generated by the application of twofold symmetry. The pyrazole ring is approximately planar [r.m.s. deviation = 0.026 Å] and the benzene ring is twisted out of this plane [dihedral angle = 21.94 (7)°]. A twist in the mol-ecule about the central C-C bond [1.566 (3) Å] is also evident [C-C-C-C torsion angle = 44.30 (14)°]. Supra-molecular layers in the bc plane are formed in the crystal packing via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3343962 | biostudies-literature

2-[2-(2-Anilino-4-oxo-3,4-dihydro-quinazolin-3-yl)phen-oxy]-3-phenyl-quinazolin-4(3H)-one methanol hemisolvate.

Project description:In the title compound, C(34)H(23)N(5)O(3)·0.5CH(3)OH, each pyrimid-in-one heterocycle and its adjacent benzene ring are almost coplanar, making dihedral angles of 0.69?(13) and 1.87?(13)°. The lower pyrimidinone ring makes a dihedral angle of 40.41?(15)° with the -NH- bonded phenyl ring. O-H?O hydrogen bonds and weak C-H?? inter-actions are observed in the crystal structure. The methanol solvent molecule is disordered over two positions of equal occupancy.

| S-EPMC3007481 | biostudies-literature

(3,4-Dihy-droxy-oxolan-2-yl)methyl 4-methyl-benzene-sulfonate.

Project description:The racemic title compound, C(12)H(16)O(6)S, possesses a five-membered ring that adopts an envelope-shaped conformation; the two hy-droxy groups occupy quasi-axial positions. Adjacent mol-ecules are linked by O-H?O hydrogen bonds to generate a ribbon that runs along the a axis of the ortho-rhom-bic unit cell. The crystal studied was an inversion twin.

| S-EPMC3011728 | biostudies-literature

2-[(E)-2-(4-Ethoxy-phen-yl)ethen-yl]-1-methyl-pyridinium 4-bromo-benzene-sulfonate monohydrate.

Project description:In the title compound, C(16)H(18)NO(+)·C(6)H(4)BrO(3)S(-)·H(2)O, the cation exists in an E configuration with respect to the ethenyl bond and is slightly twisted with a dihedral angle of 8.5?(2)° between pyridinium and benzene rings. In the crystal, the cations are arranged in layers parallel to (100), with ?-? inter-actions between pyridinium and benzene rings [centroid-centroid distances = 3.651?(3) and 3.613?(3)?Å]. The anions and water mol-ecules are located between the cationic layers. The ions and water mol-ecules are linked into a three-dimensional framework by O-H?O and C-H?O hydrogen bonds.

| S-EPMC2979781 | 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