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

ABSTRACT: 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.

SUBMITTER: El-Azab AS

PROVIDER: S-EPMC3295503 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

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

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

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⋯π inter-actions. ...[more]

PMID: 22412614

Similar Datasets

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

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

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

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-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⋯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.

| S-EPMC2977733 | biostudies-literature

2-(2-{[4-Oxo-3-(2-phenyl-eth-yl)-3,4-dihydro-quinazolin-2-yl]sulfan-yl}eth-yl)-2,3-dihydro-1H-isoindole-1,3-dione.

Project description:In the title compound, C(26)H(21)N(3)O(3)S, the quinazolinyl group is essentially planar [r.m.s. deviation for the 10 non-H atoms = 0.057?Å]. The isoindoline-1,3-dione group is linked by an SCH(2)CH(2) chain to the pyrimidinyl C atom that lies between the two N atoms. Also, the phenyl group is linked by a CH(2)CH(2) chain at the N atom adjacent to the carbonyl group. This results in a conformation with these substituents lying to either side of the central quinazolinyl unit, with the former being approximately parallel [dihedral angle = 4.93?(7)°], and the phenyl group being inclined [dihedral angle = 71.61?(9)°] to the central quinazolinyl fused-ring system. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?O inter-actions, involving all three carbonyl-O atoms, and ?-? inter-actions occurring between the pyrimidinyl and isoindole-benzene rings [inter-centroid distance = 3.5330?(13)?Å].

| S-EPMC3393323 | biostudies-literature

Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetate.

Project description:In the crystal structure of the title compound, C(11)H(11)NO(3)S, the mol-ecules are linked by inter-molecular C-H⋯O hydrogen-bond inter-actions. The heterocyclic thia-zine ring adopts a conformation inter-mediate between twist and boat.

| S-EPMC3051955 | biostudies-literature

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