Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4-Bromo-phen-yl)quinazolin-4(3H)-one.

ABSTRACT: In the title compound, C(14)H(9)BrN(2)O, the quinazoline unit is essentially planar, with a mean deviation of 0.058?(2)?Å from the least-squares plane defined by the ten constituent ring atoms. The dihedral angle between the mean plane of the quinazoline ring system and the 4-bromo-phenyl ring is 47.6?(1)°. In the crystal, mol-ecules are linked by inter-molecular C-H?N and C-H?O hydrogen bonds, forming infinite chains of alternating R(2) (2)(6) dimers and R(2) (2)(14) ring motifs.

SUBMITTER: Srinivasan T

PROVIDER: S-EPMC3247341 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(4-Bromo-phen-yl)quinazolin-4(3H)-one.

Srinivasan T T Suhitha S S Priya M Gnana Ruba MG Girija K K Chandran N Ravi NR Velmurugan D D

Acta crystallographica. Section E, Structure reports online 20111012 Pt 11

In the title compound, C(14)H(9)BrN(2)O, the quinazoline unit is essentially planar, with a mean deviation of 0.058 (2) Å from the least-squares plane defined by the ten constituent ring atoms. The dihedral angle between the mean plane of the quinazoline ring system and the 4-bromo-phenyl ring is 47.6 (1)°. In the crystal, mol-ecules are linked by inter-molecular C-H⋯N and C-H⋯O hydrogen bonds, forming infinite chains of alternating R(2) (2)(6) dimers and R(2) (2)(14) ring motifs. ...[more]

PMID: 22219959

Similar Datasets

2-(5-Bromo-2-hydroxy-phen-yl)-1,2-dihydro-quinazolin-4(3H)-one.

Project description:The asymmetric unit of the title compound, C(14)H(11)BrN(2)O(2), contains two independent mol-ecules connected into a dimer by inter-molecular N-H?O hydrogen bonds involving the amine and carbonyl groups. The dimers are further connected by O-H?O hydrogen bonds, forming chains running parallel to the a axis, which are stabilized through ?-? stacking inter-actions, with a centroid-centroid distance of 3.679?(8)?Å. The dihedral angle between the two aromatic rings is 89.2?(4)°.

| S-EPMC2968101 | biostudies-literature

3-(4-Chloro-phen-yl)quinazolin-4(3H)-one.

Project description:In the title compound, C(14)H(9)ClN(2)O, the quinazoline unit is essentially planar, with a mean deviation from the least-squares plane defined by the ten constituent ring atoms of 0.027 (2) Å. The dihedral angle between the mean plane of the quinazoline ring system and the 4-chloro-phenyl ring is 44.63 (5)°. In the crystal, mol-ecules are linked by inter-molecular C-H⋯N and C-H⋯O hydrogen bonds, forming infinite chains of alternating R(2) (2)(6) dimers and R(2) (2)(14) ring motifs.

| S-EPMC3200588 | biostudies-literature

(S)-2-(3-Nitro-phen-yl)-1,2-dihydro-quinazolin-4(3H)-one.

Project description:In the racemic title compound, C(14)H(11)N(3)O(3), the pyrimidine ring has an envelope conformation with the puckering parameters Q = 0.3338 (17) Å, Θ = 60.1 (3) and ϕ = 290.4 (3)°. The two N-H groups form hydrogen bonds with symmetry-related mol-ecules, building a two-dimensional network parallel to the (10) plane.

| S-EPMC2960258 | biostudies-literature

2-Methyl-3-(2-methyl-phen-yl)-7-nitro-quinazolin-4(3H)-one.

Project description:In the title methaqua-lone analogue, C(16)H(13)N(3)O(3), the 2-tolyl group is almost orthogonal [dihedral angle = 85.20 (5)°] to the fused ring system (r.m.s. deviation of fitted non-H atoms = 0.029 Å). In the crystal, twofold symmetry generates two-mol-ecule aggregates linked by C-H⋯O and π-π inter-actions [ring centroid-centroid distance = 3.4967 (6) Å].

| S-EPMC3297915 | biostudies-literature

2-Anilino-3-(2-hy-droxy-phen-yl)quinazolin-4(3H)-one methanol monosolvate.

Project description:In the title compound, C(20)H(15)N(3)O(2)·CH(3)OH, the quinazolin-one ring system is approximately planar, the dihedral angle between the pyrimidinone ring and the adjacent benzene ring being 1.73 (6)°. The pyrimidinone ring makes dihedral angles of 77.58 (6) and 29.62 (6)°, respectively, with the hy-droxy-phenyl and phenyl rings. In the crystal, the components are connected by O-H⋯O and C-H⋯O hydrogen bonds, forming a zigzag chain along the b axis.

| S-EPMC3008070 | biostudies-literature

2-(4-Bromo-phen-yl)-2-methyl-2,3-di-hydro-quinazolin-4(1H)-one.

Project description:In the title compound, C(15)H(13)BrN(2)O, the pyrimidine ring adopts a skew boat conformation. The amino H atom forms an inter-molecular hydrogen bond with the carbonyl O atom of an adjacent mol-ecule, forming an inversion dimer. Another lone pair of electrons on the same carbonyl O atom acts as acceptor for another N-H?O inter-molecular hydrogen bond with a neighbouring mol-ecule, forming chains along the c axis.

| S-EPMC2979070 | 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

Crystal structure of 3-(4-hy-droxy-phen-yl)-2-[(E)-2-phenyl-ethen-yl]quinazolin-4(3H)-one.

Project description:The title compound, C22H16N2O2 {systematic name: 3-(4-hy-droxy-phen-yl)-2-[(E)-2-phenyl-ethen-yl]quinazolin-4(3H)-one}, consists of a substituted 2-[(E)-2-aryl-ethen-yl]-3-aryl-quinazolin-4(3H)-one skeleton. The substituents at the ethyl-ene fragment are located in trans positions. The phenyl ring is inclined to the quinazolone ring by 26.44 (19)°, while the 4-hy-droxy-phenyl ring is inclined to the quinazolone ring by 81.25 (8)°. The phenyl ring and the 4-hy-droxy-phenyl ring are inclined to one another by 78.28 (2)°. In the crystal, mol-ecules are connected via O-H⋯O hydrogen bonds, forming a helix along the a-axis direction. The helices are linked by C-H⋯π inter-actions, forming slabs parallel to (001).

| S-EPMC4910336 | biostudies-literature

2-Anilino-3-(2-hy-droxy-phen-yl)quinazolin-4(3H)-one-triphenyl-phosphine oxide (1/1).

Project description:In the title compound, C(20)H(15)N(3)O(2)·C(18)H(15)OP, the pyrimidinone heterocycle and the fused phenyl ring are inclined at 1.92 (7)°. Only the hy-droxy group is involved in hydrogen bonding, whereas the amino group is shielded from potential acceptors.

| S-EPMC2983302 | biostudies-literature

2-(1,3-Benzodioxol-5-yl)-3-phenyl-quinazolin-4(3H)-one.

Project description:In the mol-ecule of the title compound, C21H14N2O3, the quinazoline ring system [maximum deviation = 0.076 (1) Å] makes dihedral angles of 40.57 (9) and 42.31 (11)°, respectively, with the phenyl and 1,3-benzodioxole rings. The dihedral angle between the phenyl ring and the 1,3-benzodioxole ring is 4.34 (10)°. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into infinite zigzag chains extending along [100].

| S-EPMC3770386 | 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