Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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].

SUBMITTER: Chandra

PROVIDER: S-EPMC3770386 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Chandra Raghavendra G M GM Jeyaseelan S S Mantelingu K K Mahendra M M

Acta crystallographica. Section E, Structure reports online 20130619 Pt 7

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]. ...[more]

PMID: 24046671

Similar Datasets

3-(1,3-Benzodioxol-5-yl)-3H-benzo[f]isobenzofuran-1-one.

Project description:In the title compound, C(19)H(12)O(4), the dioxole ring adopts a flattened envelope conformation with the methyl-ene C at the flap [deviation = 0.104 (2) Å]. The benzene ring of the benzodioxole ring system makes a dihedral angle of 76.45 (5)° with the planar [maximum deviation = 0.016 (1) Å] 3H-benzo[f]isobenzofuran-1-one ring system. In the crystal structure, the mol-ecules are linked into C(5) chains running along the b axis by inter-molecular C-H⋯O hydrogen bonds. In addition, C-H⋯π inter-actions are observed.

| S-EPMC2983915 | biostudies-literature

2-Methyl-2-phenyl-1,2-dihydro-quinazolin-4(3H)-one.

Project description:In the mol-ecule of the title compound, C(15)H(14)N(2)O, the six-membered 1,3-diaza ring assumes an envelope conformation. The two benzene ring planes are almost perpendicular to each other, making a dihedral angle of 85.53 (5)°. Supra-molecular aggregation is mainly effected by N-H⋯O hydrogen bonding.

| S-EPMC2960295 | 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

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

Project description: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.

| S-EPMC3247341 | 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-Ethyl-3-[(R)-2-phenyl-butanamido]-quinazolin-4(3H)-one monohydrate.

Project description:In the title compound, C20H21N3O2·H2O (EQR·H2O), the quinazoline ring system forms dihedral angles of 53.1 (1) and 85.6 (1)° with the phenyl ring and the amide link, respectively. In the crystal, O-H⋯O hydrogen bonds link two EQR and two water mol-ecules into a centrosymmetric R 4 (4)(18) ring motif. N-H⋯O hydrogen bonds further link these hydrogen-bonded fragments into columns extending in [010].

| S-EPMC3998561 | biostudies-literature

1,3-Bis(3-phenyl-prop-yl)-1H-1,3-benzimidazole-2(3H)-selone.

Project description:The title mol-ecule, C(25)H(26)N(2)Se, has mirror symmetry, with the mirror plane passing through the atoms of the C=Se bond and the mid-points of the two C-C bonds of the benzene ring of the benzimidazole group. The dihedral angle between the benzimidazole ring system and the phenyl ring is 71.62?(14)°.

| S-EPMC3089112 | biostudies-literature

8-Benz-yloxy-2-methyl-3-(2-methyl-phenyl)quinazolin-4(3H)-one.

Project description:In the title methaqua-lone analogue, C(23)H(20)N(2)O(2), the planes of the terminal aromatic rings [dihedral angle between them = 64.52 (7)°] approximately face the fused-ring methyl group and both are twisted with respect to the pyrimidine plane (r.m.s. deviation = 0.028 Å), forming dihedral angles of 86.9 (3) (with the 2-tolyl ring) and 65.57 (7)°. The 2-tolyl residue is disordered over two almost coplanar but opposite orientations with the major component having a site-occupancy factor of 0.893 (3). The three-dimensional crystal packing is consolidated by C-H⋯O, C-H⋯π and π-π [2-tol-yl-2-tolyl centroid-centroid distance = 3.8099 (6) Å] inter-actions.

| S-EPMC3297916 | biostudies-literature

3-(1,3-Benzodioxol-5-yl)-1-phenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine.

Project description:In the title compound, C(25)H(19)NO(3), the oxazine ring displays a half-chair conformation. The fused benzene ring is nearly parallel to the naphthyl ring system, the dihedral angle between this benzene ring and the naphthyl system being 8.52 (11)°. The imino group is not involved in hydrogen bonding in the crystal structure.

| S-EPMC2915215 | 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