Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 3-[(6-nitro-4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]propano-ate.

ABSTRACT: In the title compound, C18H15N3O5S, the approximately planar quinazoline ring system [maximum deviation = 0.097?(3)?Å] forms a dihedral angle of 76.53?(19)° with the phenyl ring. The terminal -C(=O)-O-C group is disordered over two sets of sites with a site-occupancy ratio of 0.811?(17):0.189?(17). In the crystal, mol-ecules are linked via weak C-H?O hydrogen bonds into sheets parallel to the ac plane.

SUBMITTER: Al-Suwaidan IA

PROVIDER: S-EPMC3770384 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 3-[(6-nitro-4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]propano-ate.

Al-Suwaidan Ibrahim A IA Abdel-Aziz Alaa A-M AA El-Azab Adel S AS Chidan Kumar C S CS Fun Hoong-Kun HK

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

In the title compound, C18H15N3O5S, the approximately planar quinazoline ring system [maximum deviation = 0.097 (3) Å] forms a dihedral angle of 76.53 (19)° with the phenyl ring. The terminal -C(=O)-O-C group is disordered over two sets of sites with a site-occupancy ratio of 0.811 (17):0.189 (17). In the crystal, mol-ecules are linked via weak C-H⋯O hydrogen bonds into sheets parallel to the ac plane. ...[more]

PMID: 24046669

Similar Datasets

Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-di-hydro-quinazolin-2-yl)sulfan-yl]acetate.

Project description:The title compound, C18H16N2O3S, was synthesized by reaction of 2-mercapto-3-phenyl-quinazolin-4(3H)-one with ethyl chloro-acetate. The quinazoline ring forms a dihedral angle of 86.83?(5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531?(13): 0.469?(13) ratio. In the crystal, C-H?O hydrogen-bonding inter-actions result in the formation of columns running in the [010] direction. Two parallel columns further inter-act by C-H?O hydrogen bonds. The most important contributions to the surface contacts are from H?H (48.4%), C?H/H?C (21.5%) and O?H/H?O (18.7%) inter-actions, as concluded from a Hirshfeld analysis.

| S-EPMC7199254 | biostudies-literature

Ethyl 3-(3-oxo-3,4-dihydro-quinoxalin-2-yl)propano-ate.

Project description:In the title compound, C(13)H(14)N(2)O(3), the fused ring system is almost planar (r.m.s. deviation = 0.015?Å). The r.m.s. deviation for all the non-H atoms of the mol-ecule is 0.065Å. In the crystal, N-H?O and C-H?O hydrogen bonds generate polymeric chains along the b axis containing alternating centrsymmetric R(2) (2)(8) and R(2) (2)(20) loops.

| S-EPMC3011385 | 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-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(4-nitro-phen-yl)meth-yl]amino}-3-phenyl-propano-ate.

Project description:The mol-ecule of the title compound, C(27)H(24)N(4)O(5), exists in the keto-enamine tautomeric form, stabilized by an intra-molecular N-H?O hydrogen bond. An intra-molecular C-H?·O hydrogen bond also occurs. In the crystal, C-H?O hydrogen bonds link the mol-ecules into chains.

| S-EPMC3344020 | biostudies-literature

N-(2-Chloro-phen-yl)-1-phenyl-formamido 3-(2-nitro-phen-yl)propano-ate.

Project description:In the title mol-ecule, C(22)H(17)ClN(2)O(5), the nitro-substituted benzene ring makes a dihedral angle of 79.22?(1)° with the benzoyl ring and 53.03?(1)° with the chloro-substituted benzene ring. An intra-molecular C-H?O hydrogen bond occurs. The crystal structure features weak C-H?Cl and C-H?O inter-actions.

| S-EPMC3470253 | biostudies-literature

4-Nitro-phenyl 2-bromo-2-methyl-propano-ate.

Project description:In the title compound, C(10)H(10)BrNO(4), the planes of the carboxyl-ate and nitro groups are rotated by 60.53 (13) and 6.4 (3)°, respectively, to the benzene ring. In the crystal, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into zigzag chains parallel to the c axis.

| S-EPMC3051967 | 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-Chloro-N-(2-chloro-benzo-yl)-N-(2-ethyl-4-oxo-3,4-di-hydro-quinazolin-3-yl)benzamide.

Project description:In the title compound, C24H17Cl2N3O3, the quinazolinone ring system is close to planar (r.m.s. deviation = 0.0132 Å), with the imide unit almost perpendicular to it, subtending a dihedral angle of 89.1 (1)°. However, the imide unit itself is not planar, the dihedral angle between the two O=C-N components being 34.6 (1)°. The dihedral angle between the two chlorobenzene rings is 40.50 (7)°, while the angles between these rings and the imide moiety are 54.6 (1) and 58.2 (1)°, respectively. The dihedral angles between the 2-chloro-phenyl rings and the quinazolinone ring system are 48.77 (5) and 32.92 (7)° for rings A and B, respectively. In the crystal, weak C-H⋯O inter-actions link the mol-ecules into a three-dimensional array.

| S-EPMC3998615 | 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

Methyl 3-[4-(4-nitro-benz-yloxy)phen-yl]propano-ate.

Project description:The title compound, C(17)H(17)NO(5), crystallizes with two mol-ecules (A and B) in the asymmetric unit. The conformational structures of the two mol-ecules show small but significant differences in the dihedral angles between the two aryl rings with values of 18.8 (1)° for mol-ecule A and 7.5 (1)° for mol-ecule B. In mol-ecule A, the propano-ate group is twisted out of the plane of the benzene group [C(ar)-C(ar)-C-C torsion angle = -44.9 (2)°], while for mol-ecule B, this group lies closer to the plane [C(ar)-C(ar)-C-C torsion angle = 8.6 (3)°]. C-H⋯O inter-actions characterize the crystal-packing inter-actions in this compound.

| S-EPMC3393271 | 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