Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(4-Chloro-phen-yl)-4-phenyl-1,2-di-hydro-quinazoline.

ABSTRACT: In the title compound, C20H15ClN2, the pyrimidine ring is in a flattened half-chair conformation. The phenyl and chloro-substituted benzene rings form dihedral angles of 84.97?(5) and 80.23?(4)°, respectively, with the benzene ring of the di-hydro-quinazoline group. The dihedral angle between the phenyl and chloro-substituted benzene rings is 61.71?(5)°. In the crystal, mol-ecules are arranged in inter-secting layers parallel to (101) and (-102), with N-H?N hydrogen bonds linking mol-ecules along [010]. In addition, a weak C-H?? inter-action is observed.

SUBMITTER: Derabli C

PROVIDER: S-EPMC3884317 | biostudies-literature | 2013 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-(4-Chloro-phen-yl)-4-phenyl-1,2-di-hydro-quinazoline.

Derabli Chamseddine C Boulcina Raouf R Bouacida Sofiane S Merazig Hocine H Debache Abdelmadjid A

Acta crystallographica. Section E, Structure reports online 20131019 Pt 11

In the title compound, C20H15ClN2, the pyrimidine ring is in a flattened half-chair conformation. The phenyl and chloro-substituted benzene rings form dihedral angles of 84.97 (5) and 80.23 (4)°, respectively, with the benzene ring of the di-hydro-quinazoline group. The dihedral angle between the phenyl and chloro-substituted benzene rings is 61.71 (5)°. In the crystal, mol-ecules are arranged in inter-secting layers parallel to (101) and (-102), with N-H⋯N hydrogen bonds linking mol-ecules alon ...[more]

PMID: 24454093

Similar Datasets

2-(2-Chloro-8-methyl-quinolin-3-yl)-4-phenyl-1,2-di-hydro-quinazoline.

Project description:In the title compound, C24H18ClN3, the di-hydro-quinazoline and methyl-substituted quinoline benzene rings make a dihedral angle of 78.18?(4)° and form dihedral angles of 45.91?(5) and 79.80?(4)°, respectively, with the phenyl ring. The dihedral angle between the phenyl ring of di-hydro-quinazoline and the methyl-substituted benzene ring of quinoline is 78.18?(4)°. The crystal packing can be described as crossed layers parallel to the (011) and (0-11) planes. The structure features N-H?N hydrogen bonds and ?-? inter-actions [centroid-centroid distance between phenyl rings = 3.7301?(9)?Å].

| S-EPMC3884366 | biostudies-literature

2-[(4-Chloro-phen-yl)imino]-1,2-di-phenyl-ethanone.

Project description:The title Schiff base, C20H14ClNO, obtained from the reaction of 4-chloro aniline with benzil, has an approximate T shape. The dihedral angle between the phenyl rings of the benzil unit is 74.14 (15)°. The extended structure features C-H⋯O hydrogen bonds.

| S-EPMC9912312 | biostudies-literature

Crystal structures of three 1-oxo-1,2-di-hydro-naphthalene derivatives: dimethyl 4-(4-meth-oxy-phen-yl)-2-(4-methyl-phen-yl)-1-oxo-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate, dimethyl 1-oxo-2-(pyren-4-yl)-4-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-2,3-di-carboxyl-ate and ethyl 1-oxo-2-phenyl-2,4-bis-(thio-phen-2-yl)-1,2-di-hydro-naphthalene-3-carboxyl-ate.

Project description:In the title 1-oxo-1,2-di-hydro-naphthalene derivatives, C28H24O6, (I), C34H22O5S, (II), and C27H20O3S2, (III), the cyclo-hexa-1,3-diene rings of the 1,2-di-hydro-naphthalene ring systems adopt half-chair, boat and half-chair conformations, respectively. The carbonyl O atoms attached to the di-hydro-naphthalene ring systems are each significantly deviated from the mean plane of the 1,2-di-hydro-naphthalene ring system, by 0.6162 (12) Å in (I), 0.6016 (16) Å in (II) and 0.515 (3) Å in (III). The mean planes of the 1,2-di-hydro-naphthalene ring systems make dihedral angles of 85.83 (3), 88.19 (3) and 81.67 (8)°, respectively, with the methyl-phenyl ring in (I), the pyrene ring in (II) and the phenyl ring in (III). In (I), the mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond, generating an S(6) ring motif. In the crystal of (I), mol-ecules are linked by an inter-molecular C-H⋯O hydrogen bond, which generates a C(8) zigzag chain running along [100]. Adjacent chains are further connected by C-H⋯π and offset π-π inter-actions [centroid-centroid distance = 3.6572 (9) Å], forming a double-chain structure. In the crystals of (II) and (III), mol-ecules are linked into chain structures by offset π-π inter-actions with centroid-centroid distances of 3.5349 (12) and 3.8845 (13) Å for (II) and 3.588 (2) Å for (III). In (II) and (III), the thio-phene rings are orientationally disordered over two sites, with occupancy ratios of 0.69:0.31 for (II), and 0.528 (4):0.472 (4) and 0.632 (5):0.368 (5) for (III).

| S-EPMC5290560 | biostudies-literature

3-(4-Chloro-phen-yl)-5-phenyl-4,5-di-hydro-1,3-oxazole.

Project description:In the title compound, C(15)H(12)ClNO, the isoxazoline ring adopts an envelope conformation with the C atom bearing an unsubstituted phenyl ring as the flap atom. The chlorinated phenyl group is nearly in-plane with the four coplanar atoms of the heterocycle and the corresponding mean planes enclosing an angle of 1.16?(7)°. The unsubstituted phenyl group attached to the envelope flap atom approaches a nearly perpendicular orientation relative to the isoxazoline ring with a dihedral angle of 74.93?(7)°. In the crystal, weak C-H?O, C-H?N and C-H?? inter-actions connect the mol-ecules into layers perpendicular to the a axis.

| S-EPMC3515301 | biostudies-other

Crystal structures of 4-chloro-phenyl N-(3,5-di-nitro-phen-yl)carbamate and phenyl N-(3,5-di-nitro-phen-yl)carbamate.

Project description:The title compounds, C13H8ClN3O6, (I), and C13H9N3O6, (II), differ in the orientation of the two aromatic rings. In (I), they are essentially coplanar, making a dihedral angle of 8.2 (1)°, while in (II), they are inclined to one another by 76.2 (1)°. The two nitro groups are essentially coplanar with the attached benzene rings, as indicated by the dihedral angles of 1.4 (2) and 2.3 (2)° in (I), and 4.96 (18) and 5.4 (2)° in (II). The carbamate group is twisted slightly from the attached benzene ring, with a C-N-C-O torsion angle of -170.17 (15)° for (I) and 168.91 (13)° for (II). In the crystals of of both compounds, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010]. In (I), C-H⋯O hydrogen bonds also link mol-ecules within the chains. The crystal packing in (I) also features a very weak π-π inter-action [centroid-centroid distance = 3.7519 (9) Å].

| S-EPMC4518992 | biostudies-literature

[2-Benzyl-3-(naphthalen-1-yl)-2,3-di-hydro-1,2-oxazole-4,5-di-yl]bis-(phenyl-methanone).

Project description:In the title compound, C34H25NO3, the five-membered heterocyclic ring adopts an envelope conformation with the N atom as the flap. The plane through the four basal atoms of this ring makes dihedral angles of 69.78 (13), 53.15 (12) and 86.42 (13)°, respectively, with the benzene rings of the benzyl group and the two phenyl-methanone groups at the 4 and 5 positions, and of 78.60 (11)° with the naphthalenyl system. In the crystal, the mol-ecules are linked through C-H⋯O and C-H⋯π contacts into layers parallel to (101).

| S-EPMC3998464 | biostudies-literature

2-(4-Chloro-phen-yl)-2,3-di-hydro-quinolin-4(1H)-one.

Project description:The title mol-ecule, C15H12ClNO, features a di-hydro-quinolin-4(1H)-one moiety attached to a chloro-benzene ring. The heterocyclic ring has a half-chair conformation with the methine C atom lying 0.574 (3) Å above the plane of the five remaining atoms (r.m.s. deviation = 0.0240 Å). The dihedral angles between the terminal benzene rings is 77.53 (9)°, indicating a significant twist in the mol-ecule. In the crystal, supra-molecular zigzag chains along the c-axis direction are sustained by N-H⋯O hydrogen bonds. These are connected into double chains by C-H⋯π inter-actions.

| S-EPMC3998350 | biostudies-literature

1-(4-Chloro-phen-yl)-3-(2-nitro-phenyl)propane-1,2-dione.

Project description:The title compound, C(15)H(10)ClNO(4), belongs to the class of 1,2-diketones, which have important applications in both synthetic organic chemistry and supra-molecular chemistry. A dihedral angle of 9.03?(1)° is found between the mean planes of the two benzene rings. C-H?O inter-actions help to stabilize the crystal structure.

| S-EPMC2959404 | biostudies-literature

2-(4-Chloro-phen-yl)-1-pentyl-4,5-di-phenyl-1H-imidazole.

Project description:In the title compound, C26H25ClN2, the phenyl rings and the 2-(4-chloro-phen-yl) group make dihedral angles of 30.03?(11), 67.49?(12) and 41.56?(11)°, respectively, with the imidazole ring. In the crystal, the mol-ecules inter-act with each other via very weak C-H?? contacts, forming layers parallel to (110).

| S-EPMC3793746 | biostudies-literature

1-{3-(4-Chloro-phen-yl)-5-[4-(propan-2-yl)phen-yl]-4,5-di-hydro-1H-pyrazol-1-yl}ethanone.

Project description:In the title compound, C20H21ClN2O, the dihedral angles between the pyrazole ring (r.m.s. deviation = 0.049?Å) and the benzene and chloro-benzene rings are 84.65?(10) and 3.35?(10)°, respectively. In the crystal, inversion dimers linked by pairs of weak C-H?O inter-actions generate R 2 (2)(16) loops. Weak ?-? stacking inter-actions [centroid-centroid distance = 3.8490?(11)?Å] are also observed.

| S-EPMC4120582 | 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